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

C18H22N4O3S — CID 109304598

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C18H22N4O3S/c1-13-3-5-14(6-4-13)11-20-17(23)16-7-9-19-18(21-16)22(2)15-8-10-26(24,25)12-15/h3-7,9,15H,8,10-12H2,1-2H3,(H,20,23)
InChIKeyATLAYNLIKCPWBC-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.34
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109304598) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109304598
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C18H22N4O3S/c1-13-3-5-14(6-4-13)11-20-17(23)16-7-9-19-18(21-16)22(2)15-8-10-26(24,25)12-15/h3-7,9,15H,8,10-12H2,1-2H3,(H,20,23)
InChIKeyATLAYNLIKCPWBC-UHFFFAOYSA-N
XLogP1.34
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109306050
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296932
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109298075
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304471
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109329747
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
4-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 109210417
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120269
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109309347

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide (CID 109304598) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is ATLAYNLIKCPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-13-3-5-14(6-4-13)11-20-17(23)16-7-9-19-18(21-16)22(2)15-8-10-26(24,25)12-15/h3-7,9,15H,8,10-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109304598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).