4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine

C19H13Br2N5 — CID 87656220

IUPAC4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine
SMILESNc1nc(N(Br)c2ccccc2)c2cc(-c3ccc(Br)nc3)ccc2n1
InChIInChI=1S/C19H13Br2N5/c20-17-9-7-13(11-23-17)12-6-8-16-15(10-12)18(25-19(22)24-16)26(21)14-4-2-1-3-5-14/h1-11H,(H2,22,24,25)
InChIKeyAXFKEGYRJDSGHL-UHFFFAOYSA-N
MW471.16 g/mol
LogP5.48
Rot. Bonds3

About 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine

4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine (PubChem CID 87656220) has the molecular formula C19H13Br2N5 and a molecular weight of 471.16 g/mol. Its IUPAC name is 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine
PubChem CID87656220
Molecular FormulaC19H13Br2N5
Molecular Weight471.16 g/mol
Exact Mass468.95
IUPAC Name4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine
SMILESNc1nc(N(Br)c2ccccc2)c2cc(-c3ccc(Br)nc3)ccc2n1
InChIInChI=1S/C19H13Br2N5/c20-17-9-7-13(11-23-17)12-6-8-16-15(10-12)18(25-19(22)24-16)26(21)14-4-2-1-3-5-14/h1-11H,(H2,22,24,25)
InChIKeyAXFKEGYRJDSGHL-UHFFFAOYSA-N
XLogP5.48
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.16
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine (CID 87656220) is 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine is Nc1nc(N(Br)c2ccccc2)c2cc(-c3ccc(Br)nc3)ccc2n1.
What is the InChIKey of 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is AXFKEGYRJDSGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2N5/c20-17-9-7-13(11-23-17)12-6-8-16-15(10-12)18(25-19(22)24-16)26(21)14-4-2-1-3-5-14/h1-11H,(H2,22,24,25).
What are the key properties of 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine?
4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 471.16 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-bromo-6-(6-bromo-3-pyridinyl)-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 87656220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).