3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C31H33Br2N3O4 — CID 126299229

About 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126299229) has the molecular formula C31H33Br2N3O4 and a molecular weight of 671.43 g/mol. Its IUPAC name is 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126299229
• Molecular Formula: C31H33Br2N3O4
• Molecular Weight: 671.43 g/mol
• Exact Mass: 669.08
• IUPAC Name: 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)c1Br
• InChI: InChI=1S/C31H33Br2N3O4/c1-8-19(5)40-29-26(39-7)14-20(27(32)28(29)33)16-34-36-30(35-24-12-10-9-11-21(24)31(36)37)23-15-22(17(2)3)25(38-6)13-18(23)4/h9-17,19H,8H2,1-7H3/t19-/m1/s1
• InChIKey: WPDFPRMZPQFWRF-LJQANCHMSA-N
• XLogP: 8.10
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.43
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126299229) is 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)c1Br.

What is the InChIKey of 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is WPDFPRMZPQFWRF-LJQANCHMSA-N. The full InChI is InChI=1S/C31H33Br2N3O4/c1-8-19(5)40-29-26(39-7)14-20(27(32)28(29)33)16-34-36-30(35-24-12-10-9-11-21(24)31(36)37)23-15-22(17(2)3)25(38-6)13-18(23)4/h9-17,19H,8H2,1-7H3/t19-/m1/s1.

What are the key properties of 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 671.43 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126299229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).