6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide

C17H21N5O3S — CID 109371091

IUPAC6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2cccnc2)cc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H21N5O3S/c1-12-20-15(17(23)19-10-13-4-3-6-18-9-13)8-16(21-12)22(2)14-5-7-26(24,25)11-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3,(H,19,23)
InChIKeyMESCHSRZCJFVNI-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.73
Rot. Bonds5

About 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide

6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 109371091) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
PubChem CID109371091
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2cccnc2)cc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H21N5O3S/c1-12-20-15(17(23)19-10-13-4-3-6-18-9-13)8-16(21-12)22(2)14-5-7-26(24,25)11-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3,(H,19,23)
InChIKeyMESCHSRZCJFVNI-UHFFFAOYSA-N
XLogP0.73
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873377
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372514
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109372526
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372528
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-4-carboxamide
CID 109362544
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963500
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304598
2-methyl-6-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109360410
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
CID 109282934
6-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109349998

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide (CID 109371091) is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2cccnc2)cc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is MESCHSRZCJFVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-12-20-15(17(23)19-10-13-4-3-6-18-9-13)8-16(21-12)22(2)14-5-7-26(24,25)11-14/h3-4,6,8-9,14H,5,7,10-11H2,1-2H3,(H,19,23).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109371091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).