4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine

C16H12BrN5 — CID 160882771

IUPAC4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIInChI=1S/C16H12BrN5/c17-13-7-19-14-4-2-10(6-11(13)14)22-16-12-5-9(18)1-3-15(12)20-8-21-16/h1-8,19H,18H2,(H,20,21,22)
InChIKeySNGCEWRXFPWQJY-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.20
Rot. Bonds2

About 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine

4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine (PubChem CID 160882771) has the molecular formula C16H12BrN5 and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine
PubChem CID160882771
Molecular FormulaC16H12BrN5
Molecular Weight354.21 g/mol
Exact Mass353.03
IUPAC Name4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIInChI=1S/C16H12BrN5/c17-13-7-19-14-4-2-10(6-11(13)14)22-16-12-5-9(18)1-3-15(12)20-8-21-16/h1-8,19H,18H2,(H,20,21,22)
InChIKeySNGCEWRXFPWQJY-UHFFFAOYSA-N
XLogP4.20
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-1H-indol-5-yl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine (CID 160882771) is 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine is Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1.
What is the InChIKey of 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine?
The InChIKey is SNGCEWRXFPWQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5/c17-13-7-19-14-4-2-10(6-11(13)14)22-16-12-5-9(18)1-3-15(12)20-8-21-16/h1-8,19H,18H2,(H,20,21,22).
What are the key properties of 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine?
4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine has a molecular weight of 354.21 g/mol, XLogP of 4.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 160882771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).