4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine

C23H16BrN5 — CID 69013573

IUPAC4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(-c3cnc4ccccc4c3)ccc2n1
InChIInChI=1S/C23H16BrN5/c24-17-5-3-6-18(12-17)27-22-19-11-14(8-9-21(19)28-23(25)29-22)16-10-15-4-1-2-7-20(15)26-13-16/h1-13H,(H3,25,27,28,29)
InChIKeyVDPVJFDJFXYKDB-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.93
Rot. Bonds3

About 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine (PubChem CID 69013573) has the molecular formula C23H16BrN5 and a molecular weight of 442.32 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine
PubChem CID69013573
Molecular FormulaC23H16BrN5
Molecular Weight442.32 g/mol
Exact Mass441.06
IUPAC Name4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(-c3cnc4ccccc4c3)ccc2n1
InChIInChI=1S/C23H16BrN5/c24-17-5-3-6-18(12-17)27-22-19-11-14(8-9-21(19)28-23(25)29-22)16-10-15-4-1-2-7-20(15)26-13-16/h1-13H,(H3,25,27,28,29)
InChIKeyVDPVJFDJFXYKDB-UHFFFAOYSA-N
XLogP5.93
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine (CID 69013573) is 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine is Nc1nc(Nc2cccc(Br)c2)c2cc(-c3cnc4ccccc4c3)ccc2n1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine?
The InChIKey is VDPVJFDJFXYKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5/c24-17-5-3-6-18(12-17)27-22-19-11-14(8-9-21(19)28-23(25)29-22)16-10-15-4-1-2-7-20(15)26-13-16/h1-13H,(H3,25,27,28,29).
What are the key properties of 4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine has a molecular weight of 442.32 g/mol, XLogP of 5.93, 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)-6-quinolin-3-ylquinazoline-2,4-diamine is sourced from PubChem (CID 69013573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).