6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C28H27BrN4O6 — CID 126336549

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126336549) has the molecular formula C28H27BrN4O6 and a molecular weight of 595.45 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126336549
• Molecular Formula: C28H27BrN4O6
• Molecular Weight: 595.45 g/mol
• Exact Mass: 594.11
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1
• InChI: InChI=1S/C28H27BrN4O6/c1-5-17(2)27-31-23-11-8-20(29)14-22(23)28(34)32(27)30-15-19-12-24(37-3)26(25(13-19)38-4)39-16-18-6-9-21(10-7-18)33(35)36/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1
• InChIKey: ADYXFXVIOFDUJG-QGZVFWFLSA-N
• XLogP: 6.06
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.45
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126336549) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1.

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

The InChIKey is ADYXFXVIOFDUJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27BrN4O6/c1-5-17(2)27-31-23-11-8-20(29)14-22(23)28(34)32(27)30-15-19-12-24(37-3)26(25(13-19)38-4)39-16-18-6-9-21(10-7-18)33(35)36/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 595.45 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126336549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).