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

C27H25BrN4O4 — CID 126317397

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126317397) has the molecular formula C27H25BrN4O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126317397
• Molecular Formula: C27H25BrN4O4
• Molecular Weight: 549.43 g/mol
• Exact Mass: 548.11
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H25BrN4O4/c1-4-18(3)26-30-23-11-10-21(28)14-22(23)27(33)31(26)29-15-20-9-12-25(24(13-20)32(34)35)36-16-19-7-5-17(2)6-8-19/h5-15,18H,4,16H2,1-3H3/t18-/m0/s1
• InChIKey: YXZKYKMXRNVVNE-SFHVURJKSA-N
• XLogP: 6.35
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	6.35
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-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126317397) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1.

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

The InChIKey is YXZKYKMXRNVVNE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25BrN4O4/c1-4-18(3)26-30-23-11-10-21(28)14-22(23)27(33)31(26)29-15-20-9-12-25(24(13-20)32(34)35)36-16-19-7-5-17(2)6-8-19/h5-15,18H,4,16H2,1-3H3/t18-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 549.43 g/mol, XLogP of 6.35, 8 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-[[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126317397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).