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

C17H17N5O3S — CID 109309344

IUPACN-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCN(c1nccc(C(=O)Nc2ccccc2C#N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N5O3S/c1-22(13-7-9-26(24,25)11-13)17-19-8-6-15(21-17)16(23)20-14-5-3-2-4-12(14)10-18/h2-6,8,13H,7,9,11H2,1H3,(H,20,23)
InChIKeyMKXKCXVJCZIBSQ-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.22
Rot. Bonds4

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

N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (PubChem CID 109309344) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
PubChem CID109309344
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
SMILESCN(c1nccc(C(=O)Nc2ccccc2C#N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N5O3S/c1-22(13-7-9-26(24,25)11-13)17-19-8-6-15(21-17)16(23)20-14-5-3-2-4-12(14)10-18/h2-6,8,13H,7,9,11H2,1H3,(H,20,23)
InChIKeyMKXKCXVJCZIBSQ-UHFFFAOYSA-N
XLogP1.22
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109310104
N-(2-cyanophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109351949
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
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
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296932
N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109306050
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
N-(2-cyanophenyl)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109299125
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261053

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide (CID 109309344) is N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is CN(c1nccc(C(=O)Nc2ccccc2C#N)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
The InChIKey is MKXKCXVJCZIBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-22(13-7-9-26(24,25)11-13)17-19-8-6-15(21-17)16(23)20-14-5-3-2-4-12(14)10-18/h2-6,8,13H,7,9,11H2,1H3,(H,20,23).
What are the key properties of N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide?
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109309344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).