N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine

C21H16BrN3O — CID 155557648

IUPACN-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine
SMILESCOc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1Br
InChIInChI=1S/C21H16BrN3O/c1-26-19-13-15(11-12-17(19)22)23-21-16-9-5-6-10-18(16)24-20(25-21)14-7-3-2-4-8-14/h2-13H,1H3,(H,23,24,25)
InChIKeyICRIKLVUKBMQOC-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.81
Rot. Bonds4

About N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine

N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine (PubChem CID 155557648) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine
PubChem CID155557648
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC NameN-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine
SMILESCOc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1Br
InChIInChI=1S/C21H16BrN3O/c1-26-19-13-15(11-12-17(19)22)23-21-16-9-5-6-10-18(16)24-20(25-21)14-7-3-2-4-8-14/h2-13H,1H3,(H,23,24,25)
InChIKeyICRIKLVUKBMQOC-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 N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine (CID 155557648) is N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine is COc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine?
The InChIKey is ICRIKLVUKBMQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O/c1-26-19-13-15(11-12-17(19)22)23-21-16-9-5-6-10-18(16)24-20(25-21)14-7-3-2-4-8-14/h2-13H,1H3,(H,23,24,25).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine?
N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-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 N-(4-bromo-3-methoxyphenyl)-2-phenylquinazolin-4-amine is sourced from PubChem (CID 155557648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).