6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one

C23H19BrN4O4 — CID 126338108

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126338108) has the molecular formula C23H19BrN4O4 and a molecular weight of 495.33 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126338108
• Molecular Formula: C23H19BrN4O4
• Molecular Weight: 495.33 g/mol
• Exact Mass: 494.06
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C23H19BrN4O4/c1-3-14(2)22-26-19-10-8-15(24)12-18(19)23(29)27(22)25-13-16-9-11-21(32-16)17-6-4-5-7-20(17)28(30)31/h4-14H,3H2,1-2H3/t14-/m0/s1
• InChIKey: FIJPCHXDTVFJHU-AWEZNQCLSA-N
• XLogP: 5.72
• TPSA: 103.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.33
LogP ≤ 5	5.72
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-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one (CID 126338108) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

The InChIKey is FIJPCHXDTVFJHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19BrN4O4/c1-3-14(2)22-26-19-10-8-15(24)12-18(19)23(29)27(22)25-13-16-9-11-21(32-16)17-6-4-5-7-20(17)28(30)31/h4-14H,3H2,1-2H3/t14-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 495.33 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126338108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).