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

C18H19N5O3S — CID 109310104

IUPACN-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
SMILESCCN(c1nccc(C(=O)Nc2ccccc2C#N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N5O3S/c1-2-23(14-8-10-27(25,26)12-14)18-20-9-7-16(22-18)17(24)21-15-6-4-3-5-13(15)11-19/h3-7,9,14H,2,8,10,12H2,1H3,(H,21,24)
InChIKeyJLZZSJZAZWNFEM-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.61
Rot. Bonds5

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

N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide (PubChem CID 109310104) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
PubChem CID109310104
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
SMILESCCN(c1nccc(C(=O)Nc2ccccc2C#N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N5O3S/c1-2-23(14-8-10-27(25,26)12-14)18-20-9-7-16(22-18)17(24)21-15-6-4-3-5-13(15)11-19/h3-7,9,14H,2,8,10,12H2,1H3,(H,21,24)
InChIKeyJLZZSJZAZWNFEM-UHFFFAOYSA-N
XLogP1.61
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309344
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
N-(2-cyanophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109351949
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109215813
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793
N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109215809
N-(2-cyanophenyl)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109299125
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]acetamide
CID 113152434
N-(2-cyanophenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294912

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide (CID 109310104) is N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide is CCN(c1nccc(C(=O)Nc2ccccc2C#N)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide?
The InChIKey is JLZZSJZAZWNFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-23(14-8-10-27(25,26)12-14)18-20-9-7-16(22-18)17(24)21-15-6-4-3-5-13(15)11-19/h3-7,9,14H,2,8,10,12H2,1H3,(H,21,24).
What are the key properties of N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide?
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 1.61, 5 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)-ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109310104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).