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

C21H21ClN4O2 — CID 109262632

IUPAC2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)NCCCc3ccccc3)cn2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-28-19-10-9-17(12-18(19)22)26-21-24-13-16(14-25-21)20(27)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDJWLJEMXRJJJLQ-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.24
Rot. Bonds8

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

2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide (PubChem CID 109262632) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide
PubChem CID109262632
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)NCCCc3ccccc3)cn2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-28-19-10-9-17(12-18(19)22)26-21-24-13-16(14-25-21)20(27)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDJWLJEMXRJJJLQ-UHFFFAOYSA-N
XLogP4.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxyanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263674
2-(3-chloro-4-methylanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259447
methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262651
N-butyl-6-(3-chloro-4-methoxyanilino)pyridine-3-carboxamide
CID 109151743
2-(3-chloroanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259442
6-(3-methoxyanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109160850
2-[(4-methoxyphenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109258095
2-(3-chloro-4-methoxyanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267919
2-(3-methylanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259417
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109269304
6-(2-methoxy-5-methylanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109160854
N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109248164

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide (CID 109262632) is 2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide is COc1ccc(Nc2ncc(C(=O)NCCCc3ccccc3)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide?
The InChIKey is DJWLJEMXRJJJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-19-10-9-17(12-18(19)22)26-21-24-13-16(14-25-21)20(27)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide?
2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 4.24, 8 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-(3-phenylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109262632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).