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

C31H34BrN3O4 — CID 126288208

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

3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126288208) has the molecular formula C31H34BrN3O4 and a molecular weight of 592.53 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126288208
• Molecular Formula: C31H34BrN3O4
• Molecular Weight: 592.53 g/mol
• Exact Mass: 591.17
• IUPAC Name: 3-[[3-bromo-4-[(2S)-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(Br)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C31H34BrN3O4/c1-8-20(5)39-29-25(32)14-21(15-28(29)38-7)17-33-35-30(34-26-12-10-9-11-22(26)31(35)36)24-16-23(18(2)3)27(37-6)13-19(24)4/h9-18,20H,8H2,1-7H3/t20-/m0/s1
• InChIKey: ORCXWKXTHVKXOE-FQEVSTJZSA-N
• XLogP: 7.33
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	7.33
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-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126288208) is 3-[[3-bromo-4-[(2S)-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-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[3-bromo-4-[(2S)-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(Br)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC.

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

The InChIKey is ORCXWKXTHVKXOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H34BrN3O4/c1-8-20(5)39-29-25(32)14-21(15-28(29)38-7)17-33-35-30(34-26-12-10-9-11-22(26)31(35)36)24-16-23(18(2)3)27(37-6)13-19(24)4/h9-18,20H,8H2,1-7H3/t20-/m0/s1.

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

3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 592.53 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126288208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).