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

C24H19BrClN5O4 — CID 126326670

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126326670) has the molecular formula C24H19BrClN5O4 and a molecular weight of 556.80 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126326670
• Molecular Formula: C24H19BrClN5O4
• Molecular Weight: 556.80 g/mol
• Exact Mass: 555.03
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C24H19BrClN5O4/c1-3-14(2)23-29-20-7-4-16(25)11-19(20)24(32)30(23)28-12-15-10-17(26)5-8-21(15)35-22-9-6-18(13-27-22)31(33)34/h4-14H,3H2,1-2H3/t14-/m1/s1
• InChIKey: QGNJMTIXONHNTQ-CQSZACIVSA-N
• XLogP: 6.30
• TPSA: 112.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.80
LogP ≤ 5	6.30
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-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126326670) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is QGNJMTIXONHNTQ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19BrClN5O4/c1-3-14(2)23-29-20-7-4-16(25)11-19(20)24(32)30(23)28-12-15-10-17(26)5-8-21(15)35-22-9-6-18(13-27-22)31(33)34/h4-14H,3H2,1-2H3/t14-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 556.80 g/mol, XLogP of 6.30, 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-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).