4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine

C15H13BrN4O — CID 5328212

IUPAC4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIInChI=1S/C15H13BrN4O/c1-21-14-7-13-11(6-12(14)17)15(19-8-18-13)20-10-4-2-3-9(16)5-10/h2-8H,17H2,1H3,(H,18,19,20)
InChIKeyVQTRWXQSANIXPR-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.73
Rot. Bonds3

About 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine

4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine (PubChem CID 5328212) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine
PubChem CID5328212
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIInChI=1S/C15H13BrN4O/c1-21-14-7-13-11(6-12(14)17)15(19-8-18-13)20-10-4-2-3-9(16)5-10/h2-8H,17H2,1H3,(H,18,19,20)
InChIKeyVQTRWXQSANIXPR-UHFFFAOYSA-N
XLogP3.73
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine (CID 5328212) is 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine is COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N.
What is the InChIKey of 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine?
The InChIKey is VQTRWXQSANIXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c1-21-14-7-13-11(6-12(14)17)15(19-8-18-13)20-10-4-2-3-9(16)5-10/h2-8H,17H2,1H3,(H,18,19,20).
What are the key properties of 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine?
4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine has a molecular weight of 345.20 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-7-methoxyquinazoline-4,6-diamine is sourced from PubChem (CID 5328212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).