N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C24H18ClFN4O — CID 46327113

IUPACN-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Nc3cc(-c4ccc(F)cc4)ncn3)c2)cc1Cl
InChIInChI=1S/C24H18ClFN4O/c1-15-5-10-20(12-21(15)25)30-24(31)17-3-2-4-19(11-17)29-23-13-22(27-14-28-23)16-6-8-18(26)9-7-16/h2-14H,1H3,(H,30,31)(H,27,28,29)
InChIKeyJQRBUTJJQYXMHR-UHFFFAOYSA-N
MW432.89 g/mol
LogP6.24
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 46327113) has the molecular formula C24H18ClFN4O and a molecular weight of 432.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID46327113
Molecular FormulaC24H18ClFN4O
Molecular Weight432.89 g/mol
Exact Mass432.12
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Nc3cc(-c4ccc(F)cc4)ncn3)c2)cc1Cl
InChIInChI=1S/C24H18ClFN4O/c1-15-5-10-20(12-21(15)25)30-24(31)17-3-2-4-19(11-17)29-23-13-22(27-14-28-23)16-6-8-18(26)9-7-16/h2-14H,1H3,(H,30,31)(H,27,28,29)
InChIKeyJQRBUTJJQYXMHR-UHFFFAOYSA-N
XLogP6.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327066
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327207
N-(3-chloro-4-methylphenyl)-2-(3-fluoroanilino)pyridine-4-carboxamide
CID 109177698
N-(3,4-dimethylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327073
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783567
5-(3-chloro-4-methylanilino)-N-(3-fluorophenyl)pyrazine-2-carboxamide
CID 109293178
3-[6-(3,4-dichloroanilino)pyrimidin-4-yl]benzamide
CID 46703969
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 50783843
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327403
N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826642

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 46327113) is N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(Nc3cc(-c4ccc(F)cc4)ncn3)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is JQRBUTJJQYXMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O/c1-15-5-10-20(12-21(15)25)30-24(31)17-3-2-4-19(11-17)29-23-13-22(27-14-28-23)16-6-8-18(26)9-7-16/h2-14H,1H3,(H,30,31)(H,27,28,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 432.89 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46327113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).