N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide

C21H19N5O — CID 109316121

IUPACN-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCC(C)c1ccc(Nc2nccc(C(=O)Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C21H19N5O/c1-14(2)16-6-8-17(9-7-16)25-21-23-11-10-19(26-21)20(27)24-18-5-3-4-15(12-18)13-22/h3-12,14H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyNCLJBGYFXFADSR-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.47
Rot. Bonds5

About N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide

N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109316121) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
PubChem CID109316121
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCC(C)c1ccc(Nc2nccc(C(=O)Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C21H19N5O/c1-14(2)16-6-8-17(9-7-16)25-21-23-11-10-19(26-21)20(27)24-18-5-3-4-15(12-18)13-22/h3-12,14H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyNCLJBGYFXFADSR-UHFFFAOYSA-N
XLogP4.47
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-[2,6-di(propan-2-yl)anilino]pyrimidine-4-carboxamide
CID 109318587
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317340
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316132
2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317385
N-(3-cyanophenyl)-2-(2,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314747
2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109316241
N-(3-cyanophenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317549
2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267947
2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311960
N-(4-cyanophenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317646
2-anilino-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334617

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide (CID 109316121) is N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide is CC(C)c1ccc(Nc2nccc(C(=O)Nc3cccc(C#N)c3)n2)cc1.
What is the InChIKey of N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is NCLJBGYFXFADSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-14(2)16-6-8-17(9-7-16)25-21-23-11-10-19(26-21)20(27)24-18-5-3-4-15(12-18)13-22/h3-12,14H,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).