6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one

C19H15Br4N3O2 — CID 126316333

About 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126316333) has the molecular formula C19H15Br4N3O2 and a molecular weight of 636.96 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126316333
• Molecular Formula: C19H15Br4N3O2
• Molecular Weight: 636.96 g/mol
• Exact Mass: 632.79
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(Br)cc(Br)c(O)c1Br
• InChI: InChI=1S/C19H15Br4N3O2/c1-3-9(2)18-25-15-5-4-10(20)6-11(15)19(28)26(18)24-8-12-13(21)7-14(22)17(27)16(12)23/h4-9,27H,3H2,1-2H3/t9-/m1/s1
• InChIKey: RTRQPXSCZNRCRP-SECBINFHSA-N
• XLogP: 6.55
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.96
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one (CID 126316333) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(Br)cc(Br)c(O)c1Br.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is RTRQPXSCZNRCRP-SECBINFHSA-N. The full InChI is InChI=1S/C19H15Br4N3O2/c1-3-9(2)18-25-15-5-4-10(20)6-11(15)19(28)26(18)24-8-12-13(21)7-14(22)17(27)16(12)23/h4-9,27H,3H2,1-2H3/t9-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 636.96 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126316333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).