2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide

C20H17N5O — CID 109266441

IUPAC2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(Nc3cccc(C#N)c3)nc2)c(C)c1
InChIInChI=1S/C20H17N5O/c1-13-6-7-18(14(2)8-13)25-19(26)16-11-22-20(23-12-16)24-17-5-3-4-15(9-17)10-21/h3-9,11-12H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyJQHQGIXKBPHRDY-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.96
Rot. Bonds4

About 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide

2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide (PubChem CID 109266441) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
PubChem CID109266441
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(Nc3cccc(C#N)c3)nc2)c(C)c1
InChIInChI=1S/C20H17N5O/c1-13-6-7-18(14(2)8-13)25-19(26)16-11-22-20(23-12-16)24-17-5-3-4-15(9-17)10-21/h3-9,11-12H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyJQHQGIXKBPHRDY-UHFFFAOYSA-N
XLogP3.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyanoanilino)-N-(2-methoxy-5-methylphenyl)pyrimidine-5-carboxamide
CID 109269822
2-(3-bromoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266425
N-(2,4-dimethylphenyl)-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109266400
2-(2-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266440
2-(2,6-dimethylanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266373
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
2-(3-cyanoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-5-carboxamide
CID 109267752
2-(3,4-dichloroanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266432
2-(4-bromoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266398
2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267947
N'-(3-cyanophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 108986817
2-(2,6-difluoroanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266445

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide (CID 109266441) is 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(Nc3cccc(C#N)c3)nc2)c(C)c1.
What is the InChIKey of 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide?
The InChIKey is JQHQGIXKBPHRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-13-6-7-18(14(2)8-13)25-19(26)16-11-22-20(23-12-16)24-17-5-3-4-15(9-17)10-21/h3-9,11-12H,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide?
2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109266441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).