2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide

C21H21ClN4O2 — CID 109267919

IUPAC2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)Nc3ccc(C(C)C)cc3)cn2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-13(2)14-4-6-16(7-5-14)25-20(27)15-11-23-21(24-12-15)26-17-8-9-19(28-3)18(22)10-17/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyJZNIRGXJTJECJC-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.26
Rot. Bonds6

About 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide

2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 109267919) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
PubChem CID109267919
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)Nc3ccc(C(C)C)cc3)cn2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-13(2)14-4-6-16(7-5-14)25-20(27)15-11-23-21(24-12-15)26-17-8-9-19(28-3)18(22)10-17/h4-13H,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyJZNIRGXJTJECJC-UHFFFAOYSA-N
XLogP5.26
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267979
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109269304
N-(3-chloro-4-methoxyphenyl)-4-propan-2-ylbenzamide
CID 1406499
2-(3,5-dimethylanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109266917
2-(4-chloroanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109268889
2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263674
5-(3,4-dimethoxyanilino)-N-(4-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109198682
methyl 4-[[2-(3-chloro-4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109269197
2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267947
2-[(2-methoxyphenyl)methylamino]-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109257924
N-(3-chloro-4-methoxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258745
N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826642

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide (CID 109267919) is 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide is COc1ccc(Nc2ncc(C(=O)Nc3ccc(C(C)C)cc3)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is JZNIRGXJTJECJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13(2)14-4-6-16(7-5-14)25-20(27)15-11-23-21(24-12-15)26-17-8-9-19(28-3)18(22)10-17/h4-13H,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide?
2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109267919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).