6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine

C21H18BrN5 — CID 69013442

IUPAC6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine
SMILESCc1ccc(N)c(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)c1
InChIInChI=1S/C21H18BrN5/c1-12-5-7-18(23)16(9-12)13-6-8-19-17(10-13)20(27-21(24)26-19)25-15-4-2-3-14(22)11-15/h2-11H,23H2,1H3,(H3,24,25,26,27)
InChIKeyIGRULYRNSATEAB-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.28
Rot. Bonds3

About 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine

6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine (PubChem CID 69013442) has the molecular formula C21H18BrN5 and a molecular weight of 420.31 g/mol. Its IUPAC name is 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine
PubChem CID69013442
Molecular FormulaC21H18BrN5
Molecular Weight420.31 g/mol
Exact Mass419.07
IUPAC Name6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine
SMILESCc1ccc(N)c(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)c1
InChIInChI=1S/C21H18BrN5/c1-12-5-7-18(23)16(9-12)13-6-8-19-17(10-13)20(27-21(24)26-19)25-15-4-2-3-14(22)11-15/h2-11H,23H2,1H3,(H3,24,25,26,27)
InChIKeyIGRULYRNSATEAB-UHFFFAOYSA-N
XLogP5.28
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.28
H-Bond Donors ≤ 53
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 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine?
The IUPAC name of 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine (CID 69013442) is 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine?
The canonical SMILES for 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine is Cc1ccc(N)c(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)c1.
What is the InChIKey of 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine?
The InChIKey is IGRULYRNSATEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5/c1-12-5-7-18(23)16(9-12)13-6-8-19-17(10-13)20(27-21(24)26-19)25-15-4-2-3-14(22)11-15/h2-11H,23H2,1H3,(H3,24,25,26,27).
What are the key properties of 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine?
6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine has a molecular weight of 420.31 g/mol, XLogP of 5.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 69013442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).