N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide

C26H22ClFN4O — CID 141359197

IUPACN-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(CCl)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)c(F)c1
InChIInChI=1S/C26H22ClFN4O/c1-16-8-9-18(14-27)12-23(16)30-25(33)20-10-11-22(21(28)13-20)31-26-29-15-17(2)24(32-26)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyZSXDFPTVYLMUME-UHFFFAOYSA-N
MW460.94 g/mol
LogP6.63
Rot. Bonds6

About N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide

N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 141359197) has the molecular formula C26H22ClFN4O and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID141359197
Molecular FormulaC26H22ClFN4O
Molecular Weight460.94 g/mol
Exact Mass460.15
IUPAC NameN-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(CCl)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)c(F)c1
InChIInChI=1S/C26H22ClFN4O/c1-16-8-9-18(14-27)12-23(16)30-25(33)20-10-11-22(21(28)13-20)31-26-29-15-17(2)24(32-26)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyZSXDFPTVYLMUME-UHFFFAOYSA-N
XLogP6.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 141359251
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
N-(5-benzamido-2-methylphenyl)-4-(chloromethyl)benzamide
CID 22291056
N-[5-(2-cyclopropylethyl)-2-methylphenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
CID 159012205
N-(5-hydroxy-2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 141359113
N-(4-chloro-2-methylphenyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268395
2-(2-methylanilino)-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109265472
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
CID 77108320
5-[(5-methyl-4-phenylpyrimidin-2-yl)amino]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 25127667
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
2-(2-chloroanilino)-N-(5-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268652
N-(2,4-dimethylphenyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109266385

Frequently Asked Questions

What is the IUPAC name of N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide (CID 141359197) is N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide is Cc1ccc(CCl)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)c(F)c1.
What is the InChIKey of N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is ZSXDFPTVYLMUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O/c1-16-8-9-18(14-27)12-23(16)30-25(33)20-10-11-22(21(28)13-20)31-26-29-15-17(2)24(32-26)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3,(H,30,33)(H,29,31,32).
What are the key properties of N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 460.94 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 141359197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).