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

C28H26BrClN4O5 — CID 126334312

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126334312) has the molecular formula C28H26BrClN4O5 and a molecular weight of 613.90 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126334312
• Molecular Formula: C28H26BrClN4O5
• Molecular Weight: 613.90 g/mol
• Exact Mass: 612.08
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1Cl
• InChI: InChI=1S/C28H26BrClN4O5/c1-4-17(3)27-32-23-11-10-20(29)14-21(23)28(35)33(27)31-15-18-12-24(34(36)37)26(25(13-18)38-5-2)39-16-19-8-6-7-9-22(19)30/h6-15,17H,4-5,16H2,1-3H3/t17-/m0/s1
• InChIKey: ZVCRXMMEHCCLGI-KRWDZBQOSA-N
• XLogP: 7.09
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.90
LogP ≤ 5	7.09
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-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126334312) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1Cl.

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

The InChIKey is ZVCRXMMEHCCLGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26BrClN4O5/c1-4-17(3)27-32-23-11-10-20(29)14-21(23)28(35)33(27)31-15-18-12-24(34(36)37)26(25(13-18)38-5-2)39-16-19-8-6-7-9-22(19)30/h6-15,17H,4-5,16H2,1-3H3/t17-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 613.90 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126334312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).