6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one

C20H18Br2ClN3O2 — CID 126340134

About 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one

6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (PubChem CID 126340134) has the molecular formula C20H18Br2ClN3O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126340134
• Molecular Formula: C20H18Br2ClN3O2
• Molecular Weight: 527.64 g/mol
• Exact Mass: 524.95
• IUPAC Name: 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OC
• InChI: InChI=1S/C20H18Br2ClN3O2/c1-4-11(2)19-25-17-6-5-13(21)8-15(17)20(27)26(19)24-10-12-7-14(23)9-16(22)18(12)28-3/h5-11H,4H2,1-3H3/t11-/m1/s1
• InChIKey: QGTVAXYQGCFXDY-LLVKDONJSA-N
• XLogP: 5.98
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (CID 126340134) is 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OC.

What is the InChIKey of 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?

The InChIKey is QGTVAXYQGCFXDY-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18Br2ClN3O2/c1-4-11(2)19-25-17-6-5-13(21)8-15(17)20(27)26(19)24-10-12-7-14(23)9-16(22)18(12)28-3/h5-11H,4H2,1-3H3/t11-/m1/s1.

What are the key properties of 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?

6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one has a molecular weight of 527.64 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126340134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).