N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide

C16H17ClN4O3S — CID 109351765

IUPACN-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C16H17ClN4O3S/c1-10-2-3-11(17)6-13(10)21-16(22)14-7-15(19-9-18-14)20-12-4-5-25(23,24)8-12/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyMKSYPMHBGBFJQF-UHFFFAOYSA-N
MW380.86 g/mol
LogP2.29
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide

N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 109351765) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID109351765
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC NameN-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C16H17ClN4O3S/c1-10-2-3-11(17)6-13(10)21-16(22)14-7-15(19-9-18-14)20-12-4-5-25(23,24)8-12/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyMKSYPMHBGBFJQF-UHFFFAOYSA-N
XLogP2.29
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109351751
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
CID 109372398
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346920
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741
N-(5-chloro-2-methoxyphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridazine-3-carboxamide
CID 109122802
N-(5-chloro-2-methylphenyl)-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354221
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338681
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348391
N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354447

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (CID 109351765) is N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is MKSYPMHBGBFJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c1-10-2-3-11(17)6-13(10)21-16(22)14-7-15(19-9-18-14)20-12-4-5-25(23,24)8-12/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 380.86 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109351765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).