Benzyl (4-formylpyrimidin-2-yl)carbamate
PubChem CID
71762806
Structure
Molecular Formula
Synonyms
- 1312764-26-3
- benzyl (4-formylpyrimidin-2-yl)carbamate
- Benzyl 4-formylpyrimidin-2-ylcarbamate
- BENZYL N-(4-FORMYLPYRIMIDIN-2-YL)CARBAMATE
- Carbamic acid, N-(4-formyl-2-pyrimidinyl)-, phenylmethyl ester
Molecular Weight
257.24 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2013-11-04
- Modify:2025-01-18
Chemical Structure Depiction
benzyl N-(4-formylpyrimidin-2-yl)carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C13H11N3O3/c17-8-11-6-7-14-12(15-11)16-13(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15,16,18)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NWEWWVVTXKIXBW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)COC(=O)NC2=NC=CC(=N2)C=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H11N3O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
257.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
257.08004122 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
257.08004122 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
81.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
306
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NWEWWVVTXKIXBW-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Carbamic acid, N-(4-formyl-2-pyrimidinyl)-, phenylmethyl esterhttps://commonchemistry.cas.org/detail?cas_rn=1312764-26-3
- EPA DSSToxCarbamic acid, N-(4-formyl-2-pyrimidinyl)-, phenylmethyl esterhttps://comptox.epa.gov/dashboard/DTXSID501178302
- PubChem
- PATENTSCOPE (WIPO)SID 393219498https://pubchem.ncbi.nlm.nih.gov/substance/393219498
CONTENTS