4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine

C24H23BrN4 — CID 69013542

IUPAC4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine
SMILESCCCCc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc1
InChIInChI=1S/C24H23BrN4/c1-2-3-5-16-8-10-17(11-9-16)18-12-13-22-21(14-18)23(29-24(26)28-22)27-20-7-4-6-19(25)15-20/h4,6-15H,2-3,5H2,1H3,(H3,26,27,28,29)
InChIKeyHCKWIGZCAZBEDD-UHFFFAOYSA-N
MW447.38 g/mol
LogP6.73
Rot. Bonds6

About 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine (PubChem CID 69013542) has the molecular formula C24H23BrN4 and a molecular weight of 447.38 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine
PubChem CID69013542
Molecular FormulaC24H23BrN4
Molecular Weight447.38 g/mol
Exact Mass446.11
IUPAC Name4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine
SMILESCCCCc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc1
InChIInChI=1S/C24H23BrN4/c1-2-3-5-16-8-10-17(11-9-16)18-12-13-22-21(14-18)23(29-24(26)28-22)27-20-7-4-6-19(25)15-20/h4,6-15H,2-3,5H2,1H3,(H3,26,27,28,29)
InChIKeyHCKWIGZCAZBEDD-UHFFFAOYSA-N
XLogP6.73
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine (CID 69013542) is 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine is CCCCc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cc1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine?
The InChIKey is HCKWIGZCAZBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4/c1-2-3-5-16-8-10-17(11-9-16)18-12-13-22-21(14-18)23(29-24(26)28-22)27-20-7-4-6-19(25)15-20/h4,6-15H,2-3,5H2,1H3,(H3,26,27,28,29).
What are the key properties of 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine has a molecular weight of 447.38 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 69013542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).