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

C18H22N4O3S — CID 109351751

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
SMILESCCc1cccc(C)c1NC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C18H22N4O3S/c1-3-13-6-4-5-12(2)17(13)22-18(23)15-9-16(20-11-19-15)21-14-7-8-26(24,25)10-14/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyRPPWUCAQCWBDHV-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.20
Rot. Bonds5

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

6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide (PubChem CID 109351751) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
PubChem CID109351751
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
SMILESCCc1cccc(C)c1NC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C18H22N4O3S/c1-3-13-6-4-5-12(2)17(13)22-18(23)15-9-16(20-11-19-15)21-14-7-8-26(24,25)10-14/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyRPPWUCAQCWBDHV-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrazine-2-carboxamide
CID 109285271
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyridine-4-carboxamide
CID 109173345
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346920
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
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-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
N-cyclopropyl-6-(2-ethyl-6-methylanilino)pyrimidine-4-carboxamide
CID 109339321
ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109352740
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethyl-6-methylphenyl)pyridine-2-carboxamide
CID 109193306
N-(2,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352658
6-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109357545

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide (CID 109351751) is 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide is CCc1cccc(C)c1NC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide?
The InChIKey is RPPWUCAQCWBDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-3-13-6-4-5-12(2)17(13)22-18(23)15-9-16(20-11-19-15)21-14-7-8-26(24,25)10-14/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109351751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).