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

C17H19ClN4O3S — CID 109351769

IUPACN-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cc(NC3CCS(=O)(=O)C3)ncn2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O3S/c1-10-5-11(2)16(13(18)6-10)22-17(23)14-7-15(20-9-19-14)21-12-3-4-26(24,25)8-12/h5-7,9,12H,3-4,8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyGSXQSYOZUBQWLL-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.60
Rot. Bonds4

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

N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 109351769) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID109351769
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cc(NC3CCS(=O)(=O)C3)ncn2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O3S/c1-10-5-11(2)16(13(18)6-10)22-17(23)14-7-15(20-9-19-14)21-12-3-4-26(24,25)8-12/h5-7,9,12H,3-4,8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyGSXQSYOZUBQWLL-UHFFFAOYSA-N
XLogP2.60
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-6-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109341311
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309164
N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351765
6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109351751
N-(2-chloro-4,6-dimethylphenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237296
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346920
6-(2-chloro-4,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109122888
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112896000
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862041
[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341660

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (CID 109351769) is N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is Cc1cc(C)c(NC(=O)c2cc(NC3CCS(=O)(=O)C3)ncn2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is GSXQSYOZUBQWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-10-5-11(2)16(13(18)6-10)22-17(23)14-7-15(20-9-19-14)21-12-3-4-26(24,25)8-12/h5-7,9,12H,3-4,8H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109351769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).