N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide

C25H21ClN4O — CID 50826639

IUPACN-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(-c2cnc(Nc3cccc(C(=O)NCc4ccccc4Cl)c3)nc2)c1
InChIInChI=1S/C25H21ClN4O/c1-17-6-4-8-18(12-17)21-15-28-25(29-16-21)30-22-10-5-9-19(13-22)24(31)27-14-20-7-2-3-11-23(20)26/h2-13,15-16H,14H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyFYRUNESRDCZEME-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.78
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide

N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 50826639) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID50826639
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(-c2cnc(Nc3cccc(C(=O)NCc4ccccc4Cl)c3)nc2)c1
InChIInChI=1S/C25H21ClN4O/c1-17-6-4-8-18(12-17)21-15-28-25(29-16-21)30-22-10-5-9-19(13-22)24(31)27-14-20-7-2-3-11-23(20)26/h2-13,15-16H,14H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyFYRUNESRDCZEME-UHFFFAOYSA-N
XLogP5.78
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792460
2-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257438
2-(3-chloro-4-methylanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257443
N-[(2R)-butan-2-yl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 93070931
N-[(2-chlorophenyl)methyl]-2-(3-cyanoanilino)pyrimidine-5-carboxamide
CID 109257471
N-[(2-chlorophenyl)methyl]-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797150
N-[(2-chlorophenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108739
N-[(2-chlorophenyl)methyl]-3-quinolin-3-ylbenzamide
CID 46389949
6-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide
CID 109156880
2-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridine-4-carboxamide
CID 109170767
2-(4-acetylanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257457
5-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]pyridine-2-carboxamide
CID 109189885

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide (CID 50826639) is N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide is Cc1cccc(-c2cnc(Nc3cccc(C(=O)NCc4ccccc4Cl)c3)nc2)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FYRUNESRDCZEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O/c1-17-6-4-8-18(12-17)21-15-28-25(29-16-21)30-22-10-5-9-19(13-22)24(31)27-14-20-7-2-3-11-23(20)26/h2-13,15-16H,14H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide?
N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 428.92 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 50826639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).