N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide

C18H20N4O4S — CID 109309337

IUPACN-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C18H20N4O4S/c1-12(23)13-3-5-14(6-4-13)20-17(24)16-7-9-19-18(21-16)22(2)15-8-10-27(25,26)11-15/h3-7,9,15H,8,10-11H2,1-2H3,(H,20,24)
InChIKeyBASQKHKIHAGROP-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.55
Rot. Bonds5

About N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide

N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (PubChem CID 109309337) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
PubChem CID109309337
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC NameN-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C18H20N4O4S/c1-12(23)13-3-5-14(6-4-13)20-17(24)16-7-9-19-18(21-16)22(2)15-8-10-27(25,26)11-15/h3-7,9,15H,8,10-11H2,1-2H3,(H,20,24)
InChIKeyBASQKHKIHAGROP-UHFFFAOYSA-N
XLogP1.55
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261044
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109298075
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309344
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296932
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109306050
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
N-(3-acetylphenyl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109193326

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (CID 109309337) is N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is CC(=O)c1ccc(NC(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The InChIKey is BASQKHKIHAGROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-12(23)13-3-5-14(6-4-13)20-17(24)16-7-9-19-18(21-16)22(2)15-8-10-27(25,26)11-15/h3-7,9,15H,8,10-11H2,1-2H3,(H,20,24).
What are the key properties of N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109309337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).