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

C29H27BrN4O — CID 126336581

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

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126336581) has the molecular formula C29H27BrN4O and a molecular weight of 527.47 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126336581
• Molecular Formula: C29H27BrN4O
• Molecular Weight: 527.47 g/mol
• Exact Mass: 526.14
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc3ccccc23)c1C
• InChI: InChI=1S/C29H27BrN4O/c1-5-18(2)28-32-26-14-13-23(30)16-25(26)29(35)34(28)31-17-22-15-19(3)33(20(22)4)27-12-8-10-21-9-6-7-11-24(21)27/h6-18H,5H2,1-4H3/t18-/m1/s1
• InChIKey: AFUHVJMDAZLLDE-GOSISDBHSA-N
• XLogP: 7.12
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (CID 126336581) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-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-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc3ccccc23)c1C.

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

The InChIKey is AFUHVJMDAZLLDE-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27BrN4O/c1-5-18(2)28-32-26-14-13-23(30)16-25(26)29(35)34(28)31-17-22-15-19(3)33(20(22)4)27-12-8-10-21-9-6-7-11-24(21)27/h6-18H,5H2,1-4H3/t18-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 527.47 g/mol, XLogP of 7.12, 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-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126336581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).