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

C32H31BrN4O2 — CID 126315392

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126315392) has the molecular formula C32H31BrN4O2 and a molecular weight of 583.53 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126315392
• Molecular Formula: C32H31BrN4O2
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.16
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCc3ccccc3)cc2)c1C
• InChI: InChI=1S/C32H31BrN4O2/c1-5-21(2)31-35-30-16-11-26(33)18-29(30)32(38)37(31)34-19-25-17-22(3)36(23(25)4)27-12-14-28(15-13-27)39-20-24-9-7-6-8-10-24/h6-19,21H,5,20H2,1-4H3/t21-/m1/s1
• InChIKey: DFZAYWDRWCNOKD-OAQYLSRUSA-N
• XLogP: 7.54
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126315392) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCc3ccccc3)cc2)c1C.

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

The InChIKey is DFZAYWDRWCNOKD-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31BrN4O2/c1-5-21(2)31-35-30-16-11-26(33)18-29(30)32(38)37(31)34-19-25-17-22(3)36(23(25)4)27-12-14-28(15-13-27)39-20-24-9-7-6-8-10-24/h6-19,21H,5,20H2,1-4H3/t21-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 583.53 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126315392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).