6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide

C22H21N5O — CID 112849625

IUPAC6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(C(=O)Nc2ccccc2C(C)C)n1
InChIInChI=1S/C22H21N5O/c1-14(2)18-6-4-5-7-19(18)27-22(28)20-12-21(25-15(3)24-20)26-17-10-8-16(13-23)9-11-17/h4-12,14H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyIRNNOVZATLLJHA-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.78
Rot. Bonds5

About 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide

6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 112849625) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
PubChem CID112849625
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(C(=O)Nc2ccccc2C(C)C)n1
InChIInChI=1S/C22H21N5O/c1-14(2)18-6-4-5-7-19(18)27-22(28)20-12-21(25-15(3)24-20)26-17-10-8-16(13-23)9-11-17/h4-12,14H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyIRNNOVZATLLJHA-UHFFFAOYSA-N
XLogP4.78
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 112850714
6-(2-chloroanilino)-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850016
6-(4-cyanoanilino)-N-(2,5-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848989
N-(4-cyanophenyl)-2-methyl-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 112850706
6-(2-cyanoanilino)-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 112849713
6-(4-cyanoanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849979
N-(4-acetylphenyl)-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
CID 112850845
2,6-dimethyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 110858050
N-(4-cyanophenyl)-6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849269
6-(4-cyanoanilino)-N-[4-(dimethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 112850950
6-(2-methoxy-5-methylanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 112849615
2-methyl-N-propan-2-yl-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109360676

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide (CID 112849625) is 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide is Cc1nc(Nc2ccc(C#N)cc2)cc(C(=O)Nc2ccccc2C(C)C)n1.
What is the InChIKey of 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is IRNNOVZATLLJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-14(2)18-6-4-5-7-19(18)27-22(28)20-12-21(25-15(3)24-20)26-17-10-8-16(13-23)9-11-17/h4-12,14H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanoanilino)-2-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 112849625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).