2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide

C21H19N5O — CID 109316241

IUPAC2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccnc(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C21H19N5O/c1-13-9-14(2)19(15(3)10-13)26-20(27)18-7-8-23-21(25-18)24-17-6-4-5-16(11-17)12-22/h4-11H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyMXHLLNMGXVQAFK-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.27
Rot. Bonds4

About 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide

2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide (PubChem CID 109316241) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
PubChem CID109316241
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccnc(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C21H19N5O/c1-13-9-14(2)19(15(3)10-13)26-20(27)18-7-8-23-21(25-18)24-17-6-4-5-16(11-17)12-22/h4-11H,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyMXHLLNMGXVQAFK-UHFFFAOYSA-N
XLogP4.27
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109221354
2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyridine-4-carboxamide
CID 109177129
2-(3-cyanoanilino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109317597
N-(3-cyanophenyl)-2-[2,6-di(propan-2-yl)anilino]pyrimidine-4-carboxamide
CID 109318587
N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109316121
2-(3-acetamidoanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315353
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317340
2-(4-methoxyanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109316217
2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311960
2-(3,5-dichloroanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315373

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide (CID 109316241) is 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide is Cc1cc(C)c(NC(=O)c2ccnc(Nc3cccc(C#N)c3)n2)c(C)c1.
What is the InChIKey of 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide?
The InChIKey is MXHLLNMGXVQAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13-9-14(2)19(15(3)10-13)26-20(27)18-7-8-23-21(25-18)24-17-6-4-5-16(11-17)12-22/h4-11H,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide?
2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 4.27, 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-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).