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

C26H21Br2ClN4O4 — CID 126318389

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

6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126318389) has the molecular formula C26H21Br2ClN4O4 and a molecular weight of 648.74 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126318389
• Molecular Formula: C26H21Br2ClN4O4
• Molecular Weight: 648.74 g/mol
• Exact Mass: 645.96
• IUPAC Name: 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H21Br2ClN4O4/c1-3-15(2)25-31-22-9-8-19(28)12-20(22)26(34)32(25)30-13-17-10-21(29)24(23(11-17)33(35)36)37-14-16-4-6-18(27)7-5-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
• InChIKey: DZHVGWWUTBCNNE-HNNXBMFYSA-N
• XLogP: 7.46
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	7.46
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-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126318389) is 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1.

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

The InChIKey is DZHVGWWUTBCNNE-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21Br2ClN4O4/c1-3-15(2)25-31-22-9-8-19(28)12-20(22)26(34)32(25)30-13-17-10-21(29)24(23(11-17)33(35)36)37-14-16-4-6-18(27)7-5-16/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1.

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

6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 648.74 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126318389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).