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

C17H19ClN4O3S — CID 109306050

IUPACN-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCN(c1nccc(C(=O)NCc2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19ClN4O3S/c1-22(14-7-9-26(24,25)11-14)17-19-8-6-15(21-17)16(23)20-10-12-2-4-13(18)5-3-12/h2-6,8,14H,7,9-11H2,1H3,(H,20,23)
InChIKeyBCSJEJVFIBOYJM-UHFFFAOYSA-N
MW394.88 g/mol
LogP1.68
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (PubChem CID 109306050) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
PubChem CID109306050
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCN(c1nccc(C(=O)NCc2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19ClN4O3S/c1-22(14-7-9-26(24,25)11-14)17-19-8-6-15(21-17)16(23)20-10-12-2-4-13(18)5-3-12/h2-6,8,14H,7,9-11H2,1H3,(H,20,23)
InChIKeyBCSJEJVFIBOYJM-UHFFFAOYSA-N
XLogP1.68
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304598
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296932
N-[(4-chlorophenyl)methyl]-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109156987
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109298075
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-4-carboxamide
CID 109309337
N-[(4-chlorophenyl)methyl]-2-(diethylamino)pyrimidine-4-carboxamide
CID 109306052
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309344
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120269
N-(4-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331452

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (CID 109306050) is N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is CN(c1nccc(C(=O)NCc2ccc(Cl)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The InChIKey is BCSJEJVFIBOYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-22(14-7-9-26(24,25)11-14)17-19-8-6-15(21-17)16(23)20-10-12-2-4-13(18)5-3-12/h2-6,8,14H,7,9-11H2,1H3,(H,20,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109306050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).