4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C24H20ClN5O — CID 10181075

IUPAC4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H20ClN5O/c1-16-4-9-20(28-23(31)18-7-5-17(14-25)6-8-18)13-22(16)30-24-27-12-10-21(29-24)19-3-2-11-26-15-19/h2-13,15H,14H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyWUGWDFMSJPJUEZ-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.58
Rot. Bonds6

About 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 10181075) has the molecular formula C24H20ClN5O and a molecular weight of 429.91 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID10181075
Molecular FormulaC24H20ClN5O
Molecular Weight429.91 g/mol
Exact Mass429.14
IUPAC Name4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H20ClN5O/c1-16-4-9-20(28-23(31)18-7-5-17(14-25)6-8-18)13-22(16)30-24-27-12-10-21(29-24)19-3-2-11-26-15-19/h2-13,15H,14H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyWUGWDFMSJPJUEZ-UHFFFAOYSA-N
XLogP5.58
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 10181075) is 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is WUGWDFMSJPJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O/c1-16-4-9-20(28-23(31)18-7-5-17(14-25)6-8-18)13-22(16)30-24-27-12-10-21(29-24)19-3-2-11-26-15-19/h2-13,15H,14H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 429.91 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 10181075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).