N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide

C18H22N4O3S — CID 109372557

IUPACN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(Nc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nc(C)n2)c1
InChIInChI=1S/C18H22N4O3S/c1-12-5-4-6-14(9-12)21-17-10-16(19-13(2)20-17)18(23)22(3)15-7-8-26(24,25)11-15/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,19,20,21)
InChIKeyGVXWKOWCIGHGDW-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.10
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109372557) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
PubChem CID109372557
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(Nc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nc(C)n2)c1
InChIInChI=1S/C18H22N4O3S/c1-12-5-4-6-14(9-12)21-17-10-16(19-13(2)20-17)18(23)22(3)15-7-8-26(24,25)11-15/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,19,20,21)
InChIKeyGVXWKOWCIGHGDW-UHFFFAOYSA-N
XLogP2.10
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109372579
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940
6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373001
6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109361591
N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109352004
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
2-methyl-6-(3-methylanilino)pyrimidine-4-carboxylic acid
CID 82293662
N-cyclohexyl-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109364005
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373002
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331482

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide (CID 109372557) is N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide is Cc1cccc(Nc2cc(C(=O)N(C)C3CCS(=O)(=O)C3)nc(C)n2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is GVXWKOWCIGHGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-5-4-6-14(9-12)21-17-10-16(19-13(2)20-17)18(23)22(3)15-7-8-26(24,25)11-15/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,19,20,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109372557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).