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

C21H21Br2N3O3 — CID 126309363

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

6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (PubChem CID 126309363) has the molecular formula C21H21Br2N3O3 and a molecular weight of 523.23 g/mol. Its IUPAC name is 6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126309363
• Molecular Formula: C21H21Br2N3O3
• Molecular Weight: 523.23 g/mol
• Exact Mass: 520.99
• IUPAC Name: 6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C21H21Br2N3O3/c1-5-12(2)20-25-17-7-6-14(22)9-15(17)21(27)26(20)24-11-13-8-18(28-3)19(29-4)10-16(13)23/h6-12H,5H2,1-4H3/t12-/m1/s1
• InChIKey: MEQPAJPKPNHOAR-GFCCVEGCSA-N
• XLogP: 5.33
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.23
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (CID 126309363) is 6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Br.

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

The InChIKey is MEQPAJPKPNHOAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21Br2N3O3/c1-5-12(2)20-25-17-7-6-14(22)9-15(17)21(27)26(20)24-11-13-8-18(28-3)19(29-4)10-16(13)23/h6-12H,5H2,1-4H3/t12-/m1/s1.

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

6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one has a molecular weight of 523.23 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126309363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).