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

C26H21BrCl2N4O4 — CID 126318493

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126318493) has the molecular formula C26H21BrCl2N4O4 and a molecular weight of 604.29 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126318493
• Molecular Formula: C26H21BrCl2N4O4
• Molecular Weight: 604.29 g/mol
• Exact Mass: 602.01
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1
• InChI: InChI=1S/C26H21BrCl2N4O4/c1-3-15(2)25-31-23-9-6-18(27)12-20(23)26(34)32(25)30-13-17-10-21(28)24(22(29)11-17)37-14-16-4-7-19(8-5-16)33(35)36/h4-13,15H,3,14H2,1-2H3/t15-/m1/s1
• InChIKey: KNZIFBWSLWRNPX-OAHLLOKOSA-N
• XLogP: 7.35
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.29
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126318493) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-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-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

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

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

The InChIKey is KNZIFBWSLWRNPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H21BrCl2N4O4/c1-3-15(2)25-31-23-9-6-18(27)12-20(23)26(34)32(25)30-13-17-10-21(28)24(22(29)11-17)37-14-16-4-7-19(8-5-16)33(35)36/h4-13,15H,3,14H2,1-2H3/t15-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 604.29 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126318493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).