N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine

C21H15BrFN3 — CID 3428781

IUPACN-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine
SMILESCc1ccc(Nc2nc(-c3ccccc3F)nc3ccccc23)c(Br)c1
InChIInChI=1S/C21H15BrFN3/c1-13-10-11-19(16(22)12-13)25-21-15-7-3-5-9-18(15)24-20(26-21)14-6-2-4-8-17(14)23/h2-12H,1H3,(H,24,25,26)
InChIKeyOMHFFTGNIFRRDD-UHFFFAOYSA-N
MW408.27 g/mol
LogP6.25
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine

N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine (PubChem CID 3428781) has the molecular formula C21H15BrFN3 and a molecular weight of 408.27 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine
PubChem CID3428781
Molecular FormulaC21H15BrFN3
Molecular Weight408.27 g/mol
Exact Mass407.04
IUPAC NameN-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine
SMILESCc1ccc(Nc2nc(-c3ccccc3F)nc3ccccc23)c(Br)c1
InChIInChI=1S/C21H15BrFN3/c1-13-10-11-19(16(22)12-13)25-21-15-7-3-5-9-18(15)24-20(26-21)14-6-2-4-8-17(14)23/h2-12H,1H3,(H,24,25,26)
InChIKeyOMHFFTGNIFRRDD-UHFFFAOYSA-N
XLogP6.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine (CID 3428781) is N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine is Cc1ccc(Nc2nc(-c3ccccc3F)nc3ccccc23)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine?
The InChIKey is OMHFFTGNIFRRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN3/c1-13-10-11-19(16(22)12-13)25-21-15-7-3-5-9-18(15)24-20(26-21)14-6-2-4-8-17(14)23/h2-12H,1H3,(H,24,25,26).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine?
N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine has a molecular weight of 408.27 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-(2-fluorophenyl)quinazolin-4-amine is sourced from PubChem (CID 3428781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).