2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide

C20H16ClN5O — CID 109317385

IUPAC2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C)c(Nc2nccc(C(=O)Nc3cccc(C#N)c3)n2)c(Cl)c1
InChIInChI=1S/C20H16ClN5O/c1-12-8-13(2)18(16(21)9-12)26-20-23-7-6-17(25-20)19(27)24-15-5-3-4-14(10-15)11-22/h3-10H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyWCFLODLHEFRZDX-UHFFFAOYSA-N
MW377.84 g/mol
LogP4.61
Rot. Bonds4

About 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide

2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide (PubChem CID 109317385) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
PubChem CID109317385
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C)c(Nc2nccc(C(=O)Nc3cccc(C#N)c3)n2)c(Cl)c1
InChIInChI=1S/C20H16ClN5O/c1-12-8-13(2)18(16(21)9-12)26-20-23-7-6-17(25-20)19(27)24-15-5-3-4-14(10-15)11-22/h3-10H,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyWCFLODLHEFRZDX-UHFFFAOYSA-N
XLogP4.61
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109221354
2-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109316241
N-(3-cyanophenyl)-2-(2,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314747
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-(2-chloro-4,6-dimethylanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109317373
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317340
N-(3-cyanophenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317549
2-(2-chloro-4,6-dimethylanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304923
N-(3-cyanophenyl)-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298766
N-(4-fluorophenyl)-2-(2,4,6-trimethylanilino)pyrimidine-4-carboxamide
CID 109316170
N-(3-cyanophenyl)-4-(2-ethyl-6-methylanilino)pyridine-2-carboxamide
CID 109220395

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide (CID 109317385) is 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide is Cc1cc(C)c(Nc2nccc(C(=O)Nc3cccc(C#N)c3)n2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide?
The InChIKey is WCFLODLHEFRZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-12-8-13(2)18(16(21)9-12)26-20-23-7-6-17(25-20)19(27)24-15-5-3-4-14(10-15)11-22/h3-10H,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide?
2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide has a molecular weight of 377.84 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109317385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).