6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine

C21H16BrN3O — CID 6426537

IUPAC6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C21H16BrN3O/c1-26-17-10-8-16(9-11-17)23-21-24-19-12-7-15(22)13-18(19)20(25-21)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24,25)
InChIKeyUDQXWGCZAYIFOB-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.81
Rot. Bonds4

About 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine

6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine (PubChem CID 6426537) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine
PubChem CID6426537
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine
SMILESCOc1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C21H16BrN3O/c1-26-17-10-8-16(9-11-17)23-21-24-19-12-7-15(22)13-18(19)20(25-21)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24,25)
InChIKeyUDQXWGCZAYIFOB-UHFFFAOYSA-N
XLogP5.81
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine?
The IUPAC name of 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine (CID 6426537) is 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine?
The canonical SMILES for 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine is COc1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine?
The InChIKey is UDQXWGCZAYIFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O/c1-26-17-10-8-16(9-11-17)23-21-24-19-12-7-15(22)13-18(19)20(25-21)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24,25).
What are the key properties of 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine?
6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine has a molecular weight of 406.28 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine is sourced from PubChem (CID 6426537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).