2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide

C20H19ClN4O — CID 109316132

IUPAC2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H19ClN4O/c1-13(2)14-3-7-16(8-4-14)23-19(26)18-11-12-22-20(25-18)24-17-9-5-15(21)6-10-17/h3-13H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyKLNDOUCJYHOWMH-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.25
Rot. Bonds5

About 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide

2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109316132) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109316132
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H19ClN4O/c1-13(2)14-3-7-16(8-4-14)23-19(26)18-11-12-22-20(25-18)24-17-9-5-15(21)6-10-17/h3-13H,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyKLNDOUCJYHOWMH-UHFFFAOYSA-N
XLogP5.25
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316133
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109316127
N-tert-butyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109311338
2-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315052
N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109316121
2-(4-chloroanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313921
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110
N-cyclohexyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109298869
2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556
2-(4-chloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295039

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide (CID 109316132) is 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide is CC(C)c1ccc(NC(=O)c2ccnc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is KLNDOUCJYHOWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-13(2)14-3-7-16(8-4-14)23-19(26)18-11-12-22-20(25-18)24-17-9-5-15(21)6-10-17/h3-13H,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide?
2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 366.85 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).