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

C28H22Br2N8 — CID 139078346

IUPAC4-N-(3-bromophenyl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/2C14H11BrN4/c2*15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h2*1-8H,16H2,(H,17,18,19)
InChIKeyRQQFLCZQQOSXPI-UHFFFAOYSA-N
MW630.35 g/mol
LogP7.44
Rot. Bonds4

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

4-N-(3-bromophenyl)quinazoline-4,6-diamine (PubChem CID 139078346) has the molecular formula C28H22Br2N8 and a molecular weight of 630.35 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)quinazoline-4,6-diamine
PubChem CID139078346
Molecular FormulaC28H22Br2N8
Molecular Weight630.35 g/mol
Exact Mass628.03
IUPAC Name4-N-(3-bromophenyl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/2C14H11BrN4/c2*15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h2*1-8H,16H2,(H,17,18,19)
InChIKeyRQQFLCZQQOSXPI-UHFFFAOYSA-N
XLogP7.44
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.35
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
CID 2776
Pd 168393
CID 4708
(2E)-N-(4-((3-bromophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 5328969
N-(3-bromophenyl)benzo[g]quinazolin-4-amine
CID 5328245
4-N-(3-bromophenyl)-7-N-methylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328252
4-N-(3-bromophenyl)-7-N,7-N-dimethylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328253
4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328258
N4-(3-bromophenyl)-4,6,7-Quinazolinetriamine
CID 2426
6-Amino-4-[(3-bromophenyl)amino]-7-(methylamino)quinazoline
CID 4706
PD 174265
CID 4709
7-Amino-4-[(3-bromophenyl)amino]quinazoline
CID 5328045

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)quinazoline-4,6-diamine (CID 139078346) is 4-N-(3-bromophenyl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)quinazoline-4,6-diamine is Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of 4-N-(3-bromophenyl)quinazoline-4,6-diamine?
The InChIKey is RQQFLCZQQOSXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11BrN4/c2*15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h2*1-8H,16H2,(H,17,18,19).
What are the key properties of 4-N-(3-bromophenyl)quinazoline-4,6-diamine?
4-N-(3-bromophenyl)quinazoline-4,6-diamine has a molecular weight of 630.35 g/mol, XLogP of 7.44, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)quinazoline-4,6-diamine is sourced from PubChem (CID 139078346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).