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tert-Butyl 4-(6-(diethylamino)pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

PubChem CID
66570096
Structure
tert-Butyl 4-(6-(diethylamino)pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate_small.png
tert-Butyl 4-(6-(diethylamino)pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • 1353977-99-7
  • tert-Butyl 4-(6-(diethylamino)pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
  • tert-butyl 4-[6-(diethylamino)pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
  • 4-(6-Diethylamino-pyrimidin-4-yl)-2-methyl-piperazine-1-carboxylic acid tert-butyl ester
  • DTXSID501115095
Molecular Weight
349.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-11-16
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
tert-Butyl 4-(6-(diethylamino)pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-[6-(diethylamino)pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C18H31N5O2/c1-7-21(8-2)15-11-16(20-13-19-15)22-9-10-23(14(3)12-22)17(24)25-18(4,5)6/h11,13-14H,7-10,12H2,1-6H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KWPUVEIHGVCQNG-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCN(CC)C1=NC=NC(=C1)N2CCN(C(C2)C)C(=O)OC(C)(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C18H31N5O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
349.24777525 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
349.24777525 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
61.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
436
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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 2019.01.04)

5 Chemical Vendors

6 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The 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/
    1-Piperazinecarboxylic acid, 4-[6-(diethylamino)-4-pyrimidinyl]-2-methyl-, 1,1-dimethylethyl ester
    https://commonchemistry.cas.org/detail?cas_rn=1353977-99-7
  2. EPA DSSTox
    1-Piperazinecarboxylic acid, 4-[6-(diethylamino)-4-pyrimidinyl]-2-methyl-, 1,1-dimethylethyl ester
    https://comptox.epa.gov/dashboard/DTXSID501115095
  3. PubChem
CONTENTS