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

C27H25BrFN3O3 — CID 126328617

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126328617) has the molecular formula C27H25BrFN3O3 and a molecular weight of 538.42 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126328617
• Molecular Formula: C27H25BrFN3O3
• Molecular Weight: 538.42 g/mol
• Exact Mass: 537.11
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)c(OC)c1
• InChI: InChI=1S/C27H25BrFN3O3/c1-4-17(2)26-31-23-11-8-20(28)14-22(23)27(33)32(26)30-15-19-7-12-24(25(13-19)34-3)35-16-18-5-9-21(29)10-6-18/h5-15,17H,4,16H2,1-3H3/t17-/m0/s1
• InChIKey: XNJHSWYFNDUDCO-KRWDZBQOSA-N
• XLogP: 6.28
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126328617) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

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

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

The InChIKey is XNJHSWYFNDUDCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25BrFN3O3/c1-4-17(2)26-31-23-11-8-20(28)14-22(23)27(33)32(26)30-15-19-7-12-24(25(13-19)34-3)35-16-18-5-9-21(29)10-6-18/h5-15,17H,4,16H2,1-3H3/t17-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 538.42 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126328617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).