2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

C22H20ClN3O2 — CID 51688261

IUPAC2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)c2cnc(-c3ccc(Cl)cc3)nc2)C2CC2)cc1
InChIInChI=1S/C22H20ClN3O2/c1-28-19-10-6-15(7-11-19)20(14-2-3-14)26-22(27)17-12-24-21(25-13-17)16-4-8-18(23)9-5-16/h4-14,20H,2-3H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyGBSAEAPJFRMJDK-FQEVSTJZSA-N
MW393.87 g/mol
LogP4.69
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 51688261) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID51688261
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)c2cnc(-c3ccc(Cl)cc3)nc2)C2CC2)cc1
InChIInChI=1S/C22H20ClN3O2/c1-28-19-10-6-15(7-11-19)20(14-2-3-14)26-22(27)17-12-24-21(25-13-17)16-4-8-18(23)9-5-16/h4-14,20H,2-3H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyGBSAEAPJFRMJDK-FQEVSTJZSA-N
XLogP4.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,4-difluorobenzamide
CID 46571976
4-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-iodobenzamide
CID 55686041
3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4,5-dimethoxybenzamide
CID 45353412
N-[(4-chlorophenyl)-cyclopropylmethyl]benzamide
CID 17494418
1-cyclopropyl-N-[cyclopropyl-(4-methoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 46976355
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
4-[4-[[cyclopropyl-(4-methoxyphenyl)methyl]carbamoyl]phenoxy]benzamide
CID 56545772
5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 86975241
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 112733298
N-[1-(4-chlorophenyl)ethyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 132657337
N-[(R)-cyclopentyl(phenyl)methyl]-4-methoxybenzamide
CID 978301

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (CID 51688261) is 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is COc1ccc([C@@H](NC(=O)c2cnc(-c3ccc(Cl)cc3)nc2)C2CC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is GBSAEAPJFRMJDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-28-19-10-6-15(7-11-19)20(14-2-3-14)26-22(27)17-12-24-21(25-13-17)16-4-8-18(23)9-5-16/h4-14,20H,2-3H2,1H3,(H,26,27)/t20-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 51688261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).