2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide

C18H22N4O3S — CID 109327474

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2C)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O3S/c1-12-5-3-4-6-14(12)10-19-17(23)16-9-13(2)20-18(22-16)21-15-7-8-26(24,25)11-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyMMFFBNCCHOQKKN-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.62
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide

2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109327474) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109327474
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2C)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O3S/c1-12-5-3-4-6-14(12)10-19-17(23)16-9-13(2)20-18(22-16)21-15-7-8-26(24,25)11-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyMMFFBNCCHOQKKN-UHFFFAOYSA-N
XLogP1.62
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109327230
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346920
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330861
2-[(1,1-dioxothiolan-3-yl)amino]-N-ethyl-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109331325
N-benzyl-2-(cyclopropylamino)-6-methylpyrimidine-4-carboxamide
CID 109319665
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331364
N-[2-(cyclohexen-1-yl)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109323409
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidine-4-carboxamide
CID 109331355
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921839
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824
2-(2-chloroanilino)-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327516
6-methyl-N-[(2-methylphenyl)methyl]-2-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109327509

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide (CID 109327474) is 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccccc2C)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is MMFFBNCCHOQKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-5-3-4-6-14(12)10-19-17(23)16-9-13(2)20-18(22-16)21-15-7-8-26(24,25)11-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109327474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).