6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one

C26H21BrN6O3 — CID 126322615

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126322615) has the molecular formula C26H21BrN6O3 and a molecular weight of 545.40 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126322615
• Molecular Formula: C26H21BrN6O3
• Molecular Weight: 545.40 g/mol
• Exact Mass: 544.09
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12
• InChI: InChI=1S/C26H21BrN6O3/c1-3-16(2)25-30-22-10-8-18(27)12-21(22)26(34)32(25)29-13-17-15-31(23-7-5-4-6-20(17)23)24-11-9-19(14-28-24)33(35)36/h4-16H,3H2,1-2H3/t16-/m1/s1
• InChIKey: XVXQEENSYNNWKC-MRXNPFEDSA-N
• XLogP: 5.80
• TPSA: 108.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.40
LogP ≤ 5	5.80
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-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one (CID 126322615) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is XVXQEENSYNNWKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H21BrN6O3/c1-3-16(2)25-30-22-10-8-18(27)12-21(22)26(34)32(25)29-13-17-15-31(23-7-5-4-6-20(17)23)24-11-9-19(14-28-24)33(35)36/h4-16H,3H2,1-2H3/t16-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 545.40 g/mol, XLogP of 5.80, 6 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-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126322615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).