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N-(2,4-Bis(1-methylethyl)-3-pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)urea

PubChem CID
44405968
Structure
N-(2,4-Bis(1-methylethyl)-3-pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)urea_small.png
N-(2,4-Bis(1-methylethyl)-3-pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)urea_3D_Structure.png
Molecular Formula
Synonyms
  • UNII-H0W9E305FN
  • H0W9E305FN
  • N-(2,4-Bis(1-methylethyl)-3-pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)urea
  • 873194-74-2
  • Urea, N-(2,4-bis(1-methylethyl)-3-pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)-
Molecular Weight
527.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2,4-Bis(1-methylethyl)-3-pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)urea.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,4-di(propan-2-yl)pyridin-3-yl]urea
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C31H37N5O3/c1-7-8-17-36-29-24(13-10-15-33-29)25(21-11-9-12-22(18-21)39-6)28(30(36)37)35-31(38)34-27-23(19(2)3)14-16-32-26(27)20(4)5/h9-16,18-20H,7-8,17H2,1-6H3,(H2,34,35,38)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

FMXMUQISPCVABR-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCN1C2=C(C=CC=N2)C(=C(C1=O)NC(=O)NC3=C(C=CN=C3C(C)C)C(C)C)C4=CC(=CC=C4)OC
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C31H37N5O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

873194-74-2

2.3.2 UNII

2.3.3 ChEMBL ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
527.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
5.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
527.28964006 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
527.28964006 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
96.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
874
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

6.2 MolGenie Organic Chemistry Ontology

7 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. ChemIDplus
    N-(2,4-Bis(1-methylethyl)-3-pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)urea
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0873194742
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    N-(2,4-BIS(1-METHYLETHYL)-3-PYRIDINYL)-N'-(1-BUTYL-1,2-DIHYDRO-4-(3-METHOXYPHENYL)-2-OXO-1,8-NAPHTHYRIDIN-3-YL)UREA
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H0W9E305FN
  4. Wikidata
    N-(2,4-bis(1-methylethyl)-3-pyridinyl)-N'-(1-butyl-1,2-dihydro-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl)urea
    https://www.wikidata.org/wiki/Q27279428
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS