N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C25H21FN4O — CID 46327207

IUPACN-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Nc3cc(-c4cccc(F)c4)ncn3)c2)cc1C
InChIInChI=1S/C25H21FN4O/c1-16-9-10-22(11-17(16)2)30-25(31)19-6-4-8-21(13-19)29-24-14-23(27-15-28-24)18-5-3-7-20(26)12-18/h3-15H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyVVOQIZHGXJYAQC-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.90
Rot. Bonds5

About N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 46327207) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID46327207
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC NameN-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Nc3cc(-c4cccc(F)c4)ncn3)c2)cc1C
InChIInChI=1S/C25H21FN4O/c1-16-9-10-22(11-17(16)2)30-25(31)19-6-4-8-21(13-19)29-24-14-23(27-15-28-24)18-5-3-7-20(26)12-18/h3-15H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyVVOQIZHGXJYAQC-UHFFFAOYSA-N
XLogP5.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327073
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyridazin-3-yl]amino]benzamide
CID 46322454
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327403
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573
N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327113
N-(3-chloro-4-methylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327066
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
4-N-(3,4-dimethylphenyl)-1-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049648
N-(3,4-dimethylphenyl)-3-(pyrimidin-2-ylamino)benzamide
CID 35374224
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327198
N-(3-chloro-4-methylphenyl)-2-(3-fluoroanilino)pyridine-4-carboxamide
CID 109177698
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 46327207) is N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(Nc3cc(-c4cccc(F)c4)ncn3)c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is VVOQIZHGXJYAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-16-9-10-22(11-17(16)2)30-25(31)19-6-4-8-21(13-19)29-24-14-23(27-15-28-24)18-5-3-7-20(26)12-18/h3-15H,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 412.47 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46327207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).