6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one

C24H27BrClN3O3 — CID 126326748

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126326748) has the molecular formula C24H27BrClN3O3 and a molecular weight of 520.86 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126326748
• Molecular Formula: C24H27BrClN3O3
• Molecular Weight: 520.86 g/mol
• Exact Mass: 519.09
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC
• InChI: InChI=1S/C24H27BrClN3O3/c1-6-14(3)23-28-20-9-8-17(25)11-19(20)24(30)29(23)27-13-16-10-18(26)12-21(31-5)22(16)32-15(4)7-2/h8-15H,6-7H2,1-5H3/t14-,15-/m0/s1
• InChIKey: DNAFELALHSOAHT-GJZGRUSLSA-N
• XLogP: 6.39
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.86
LogP ≤ 5	6.39
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-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126326748) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC.

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

The InChIKey is DNAFELALHSOAHT-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H27BrClN3O3/c1-6-14(3)23-28-20-9-8-17(25)11-19(20)24(30)29(23)27-13-16-10-18(26)12-21(31-5)22(16)32-15(4)7-2/h8-15H,6-7H2,1-5H3/t14-,15-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 520.86 g/mol, XLogP of 6.39, 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-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).