4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine

C16H16BrN5 — CID 5328211

IUPAC4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine
SMILESCN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIInChI=1S/C16H16BrN5/c1-22(2)15-8-14-12(7-13(15)18)16(20-9-19-14)21-11-5-3-4-10(17)6-11/h3-9H,18H2,1-2H3,(H,19,20,21)
InChIKeyLVYWXEWYKYOVOX-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.78
Rot. Bonds3

About 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine

4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine (PubChem CID 5328211) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine
PubChem CID5328211
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine
SMILESCN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIInChI=1S/C16H16BrN5/c1-22(2)15-8-14-12(7-13(15)18)16(20-9-19-14)21-11-5-3-4-10(17)6-11/h3-9H,18H2,1-2H3,(H,19,20,21)
InChIKeyLVYWXEWYKYOVOX-UHFFFAOYSA-N
XLogP3.78
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.78
H-Bond Donors ≤ 52
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 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine?
The IUPAC name of 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine (CID 5328211) is 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine?
The canonical SMILES for 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine is CN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cc1N.
What is the InChIKey of 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine?
The InChIKey is LVYWXEWYKYOVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c1-22(2)15-8-14-12(7-13(15)18)16(20-9-19-14)21-11-5-3-4-10(17)6-11/h3-9H,18H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine?
4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine has a molecular weight of 358.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine is sourced from PubChem (CID 5328211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).