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

C24H18Br2N6O6 — CID 126331144

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

6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (PubChem CID 126331144) has the molecular formula C24H18Br2N6O6 and a molecular weight of 646.25 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126331144
• Molecular Formula: C24H18Br2N6O6
• Molecular Weight: 646.25 g/mol
• Exact Mass: 643.97
• IUPAC Name: 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C24H18Br2N6O6/c1-3-13(2)23-29-19-6-4-15(25)9-18(19)24(33)30(23)28-11-14-8-16(26)10-20(32(36)37)22(14)38-21-7-5-17(12-27-21)31(34)35/h4-13H,3H2,1-2H3/t13-/m1/s1
• InChIKey: VVWGTGQLWFKICM-CYBMUJFWSA-N
• XLogP: 6.32
• TPSA: 155.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.25
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (CID 126331144) is 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is VVWGTGQLWFKICM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H18Br2N6O6/c1-3-13(2)23-29-19-6-4-15(25)9-18(19)24(33)30(23)28-11-14-8-16(26)10-20(32(36)37)22(14)38-21-7-5-17(12-27-21)31(34)35/h4-13H,3H2,1-2H3/t13-/m1/s1.

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

6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one has a molecular weight of 646.25 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-bromo-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126331144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).