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

C23H16BrFN4O — CID 46327403

IUPACN-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(Nc1cccc(Br)c1)c1ccc(Nc2cc(-c3cccc(F)c3)ncn2)cc1
InChIInChI=1S/C23H16BrFN4O/c24-17-4-2-6-20(12-17)29-23(30)15-7-9-19(10-8-15)28-22-13-21(26-14-27-22)16-3-1-5-18(25)11-16/h1-14H,(H,29,30)(H,26,27,28)
InChIKeyADJFFNLBPNEFCI-UHFFFAOYSA-N
MW463.31 g/mol
LogP6.04
Rot. Bonds5

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

N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 46327403) has the molecular formula C23H16BrFN4O and a molecular weight of 463.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID46327403
Molecular FormulaC23H16BrFN4O
Molecular Weight463.31 g/mol
Exact Mass462.05
IUPAC NameN-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(Nc1cccc(Br)c1)c1ccc(Nc2cc(-c3cccc(F)c3)ncn2)cc1
InChIInChI=1S/C23H16BrFN4O/c24-17-4-2-6-20(12-17)29-23(30)15-7-9-19(10-8-15)28-22-13-21(26-14-27-22)16-3-1-5-18(25)11-16/h1-14H,(H,29,30)(H,26,27,28)
InChIKeyADJFFNLBPNEFCI-UHFFFAOYSA-N
XLogP6.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327207
6-(3-bromoanilino)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109359672
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783476
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 46327404
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783465
4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 50783456
N-(3,4-dimethylphenyl)-3-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327073
N-(4-bromo-3-methylphenyl)-4-[[6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46327362
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327113

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 46327403) is N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is O=C(Nc1cccc(Br)c1)c1ccc(Nc2cc(-c3cccc(F)c3)ncn2)cc1.
What is the InChIKey of N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is ADJFFNLBPNEFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O/c24-17-4-2-6-20(12-17)29-23(30)15-7-9-19(10-8-15)28-22-13-21(26-14-27-22)16-3-1-5-18(25)11-16/h1-14H,(H,29,30)(H,26,27,28).
What are the key properties of N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 463.31 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46327403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).