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

C24H18BrCl2N5O4 — CID 126320463

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126320463) has the molecular formula C24H18BrCl2N5O4 and a molecular weight of 591.25 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126320463
• Molecular Formula: C24H18BrCl2N5O4
• Molecular Weight: 591.25 g/mol
• Exact Mass: 588.99
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1
• InChI: InChI=1S/C24H18BrCl2N5O4/c1-3-13(2)23-30-20-6-4-15(25)10-17(20)24(33)31(23)29-11-14-8-18(26)22(19(27)9-14)36-21-7-5-16(12-28-21)32(34)35/h4-13H,3H2,1-2H3/t13-/m1/s1
• InChIKey: FSKIXVGGLKKXDT-CYBMUJFWSA-N
• XLogP: 6.96
• TPSA: 112.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.25
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126320463) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1.

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

The InChIKey is FSKIXVGGLKKXDT-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H18BrCl2N5O4/c1-3-13(2)23-30-20-6-4-15(25)10-17(20)24(33)31(23)29-11-14-8-18(26)22(19(27)9-14)36-21-7-5-16(12-28-21)32(34)35/h4-13H,3H2,1-2H3/t13-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 591.25 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126320463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).