6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one

C22H27BrN4O — CID 126334267

About 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126334267) has the molecular formula C22H27BrN4O and a molecular weight of 443.39 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126334267
• Molecular Formula: C22H27BrN4O
• Molecular Weight: 443.39 g/mol
• Exact Mass: 442.14
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C(C)C)c1C
• InChI: InChI=1S/C22H27BrN4O/c1-7-14(4)21-25-20-9-8-18(23)11-19(20)22(28)27(21)24-12-17-10-15(5)26(13(2)3)16(17)6/h8-14H,7H2,1-6H3/t14-/m1/s1
• InChIKey: ZMOJEBLOLYBLMX-CQSZACIVSA-N
• XLogP: 5.55
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.39
LogP ≤ 5	5.55
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-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (CID 126334267) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C(C)C)c1C.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The InChIKey is ZMOJEBLOLYBLMX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27BrN4O/c1-7-14(4)21-25-20-9-8-18(23)11-19(20)22(28)27(21)24-12-17-10-15(5)26(13(2)3)16(17)6/h8-14H,7H2,1-6H3/t14-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 443.39 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 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-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126334267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).