6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one

C28H28BrClN4O2 — CID 126316259

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126316259) has the molecular formula C28H28BrClN4O2 and a molecular weight of 567.92 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126316259
• Molecular Formula: C28H28BrClN4O2
• Molecular Weight: 567.92 g/mol
• Exact Mass: 566.11
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H28BrClN4O2/c1-5-18(2)27-32-25-13-9-21(29)14-24(25)28(35)34(27)31-16-20-8-12-23(33(3)4)15-26(20)36-17-19-6-10-22(30)11-7-19/h6-16,18H,5,17H2,1-4H3/t18-/m0/s1
• InChIKey: QKBLUXZTDZEQDB-SFHVURJKSA-N
• XLogP: 6.85
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.92
LogP ≤ 5	6.85
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-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one (CID 126316259) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccc(Cl)cc1.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is QKBLUXZTDZEQDB-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28BrClN4O2/c1-5-18(2)27-32-25-13-9-21(29)14-24(25)28(35)34(27)31-16-20-8-12-23(33(3)4)15-26(20)36-17-19-6-10-22(30)11-7-19/h6-16,18H,5,17H2,1-4H3/t18-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 567.92 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126316259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).