4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine

C26H21BrN4 — CID 69015312

IUPAC4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(C3(c4ccccc4)C=CC=CC3)ccc2n1
InChIInChI=1S/C26H21BrN4/c27-20-10-7-11-21(17-20)29-24-22-16-19(12-13-23(22)30-25(28)31-24)26(14-5-2-6-15-26)18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H3,28,29,30,31)
InChIKeyIPONNXPBYKLSJU-UHFFFAOYSA-N
MW469.39 g/mol
LogP6.52
Rot. Bonds4

About 4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine (PubChem CID 69015312) has the molecular formula C26H21BrN4 and a molecular weight of 469.39 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine
PubChem CID69015312
Molecular FormulaC26H21BrN4
Molecular Weight469.39 g/mol
Exact Mass468.09
IUPAC Name4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(C3(c4ccccc4)C=CC=CC3)ccc2n1
InChIInChI=1S/C26H21BrN4/c27-20-10-7-11-21(17-20)29-24-22-16-19(12-13-23(22)30-25(28)31-24)26(14-5-2-6-15-26)18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H3,28,29,30,31)
InChIKeyIPONNXPBYKLSJU-UHFFFAOYSA-N
XLogP6.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 56.52
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-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine (CID 69015312) is 4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine is Nc1nc(Nc2cccc(Br)c2)c2cc(C3(c4ccccc4)C=CC=CC3)ccc2n1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine?
The InChIKey is IPONNXPBYKLSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4/c27-20-10-7-11-21(17-20)29-24-22-16-19(12-13-23(22)30-25(28)31-24)26(14-5-2-6-15-26)18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H3,28,29,30,31).
What are the key properties of 4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine has a molecular weight of 469.39 g/mol, XLogP of 6.52, 4 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-(1-phenylcyclohexa-2,4-dien-1-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 69015312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).