N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide

C18H20N4O4S — CID 109261044

IUPACN-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cnc(N(C)C3CCS(=O)(=O)C3)nc2)cc1
InChIInChI=1S/C18H20N4O4S/c1-12(23)13-3-5-15(6-4-13)21-17(24)14-9-19-18(20-10-14)22(2)16-7-8-27(25,26)11-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,21,24)
InChIKeyMLFLOIRZWWCIGO-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.55
Rot. Bonds5

About N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide

N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide (PubChem CID 109261044) 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-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
PubChem CID109261044
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC NameN-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cnc(N(C)C3CCS(=O)(=O)C3)nc2)cc1
InChIInChI=1S/C18H20N4O4S/c1-12(23)13-3-5-15(6-4-13)21-17(24)14-9-19-18(20-10-14)22(2)16-7-8-27(25,26)11-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,21,24)
InChIKeyMLFLOIRZWWCIGO-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

N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261053
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109159423
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256365
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-fluorobenzamide
CID 113013680
N-(3-acetylphenyl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109193326
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-methoxybenzamide
CID 113013683
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-3,4-dimethylbenzamide
CID 113013684
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332
N-(4-acetamidophenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159319
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-phenylpyrazine-2-carboxamide
CID 109285400

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide (CID 109261044) is N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide is CC(=O)c1ccc(NC(=O)c2cnc(N(C)C3CCS(=O)(=O)C3)nc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide?
The InChIKey is MLFLOIRZWWCIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-12(23)13-3-5-15(6-4-13)21-17(24)14-9-19-18(20-10-14)22(2)16-7-8-27(25,26)11-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,21,24).
What are the key properties of N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide?
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-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-5-carboxamide is sourced from PubChem (CID 109261044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).