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

C17H19ClN4O3S — CID 109309164

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O3S/c1-10-7-11(2)15(13(18)8-10)22-16(23)14-3-5-19-17(21-14)20-12-4-6-26(24,25)9-12/h3,5,7-8,12H,4,6,9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyRDRXIROJEJAVMC-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.60
Rot. Bonds4

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

N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 109309164) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID109309164
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O3S/c1-10-7-11(2)15(13(18)8-10)22-16(23)14-3-5-19-17(21-14)20-12-4-6-26(24,25)9-12/h3,5,7-8,12H,4,6,9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyRDRXIROJEJAVMC-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

2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112896000
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
N-(2-chloro-4,6-dimethylphenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237296
N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309152
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182
2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309228
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109301260
N-(2-chloro-4,6-dimethylphenyl)-4-(cyclopentylamino)pyridine-2-carboxamide
CID 109204288
2-(cyclopentylamino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109297937

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (CID 109309164) is N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is Cc1cc(C)c(NC(=O)c2ccnc(NC3CCS(=O)(=O)C3)n2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is RDRXIROJEJAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-10-7-11(2)15(13(18)8-10)22-16(23)14-3-5-19-17(21-14)20-12-4-6-26(24,25)9-12/h3,5,7-8,12H,4,6,9H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
N-(2-chloro-4,6-dimethylphenyl)-2-[(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)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109309164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).