6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one

C25H29BrN4O5 — CID 126326688

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126326688) has the molecular formula C25H29BrN4O5 and a molecular weight of 545.43 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126326688
• Molecular Formula: C25H29BrN4O5
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.13
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC
• InChI: InChI=1S/C25H29BrN4O5/c1-6-15(4)24-28-20-10-9-18(26)13-19(20)25(31)29(24)27-14-17-11-21(30(32)33)23(35-16(5)7-2)22(12-17)34-8-3/h9-16H,6-8H2,1-5H3/t15-,16-/m1/s1
• InChIKey: QKKGYFWUEZAOAV-HZPDHXFCSA-N
• XLogP: 6.04
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	6.04
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-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126326688) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC.

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

The InChIKey is QKKGYFWUEZAOAV-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H29BrN4O5/c1-6-15(4)24-28-20-10-9-18(26)13-19(20)25(31)29(24)27-14-17-11-21(30(32)33)23(35-16(5)7-2)22(12-17)34-8-3/h9-16H,6-8H2,1-5H3/t15-,16-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 545.43 g/mol, XLogP of 6.04, 10 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-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).