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

C21H21BrClN3O3 — CID 126282148

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

6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126282148) has the molecular formula C21H21BrClN3O3 and a molecular weight of 478.77 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126282148
• Molecular Formula: C21H21BrClN3O3
• Molecular Weight: 478.77 g/mol
• Exact Mass: 477.05
• IUPAC Name: 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: CC[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC
• InChI: InChI=1S/C21H21BrClN3O3/c1-5-12(2)29-20-14(8-16(23)10-19(20)28-4)11-24-26-13(3)25-18-7-6-15(22)9-17(18)21(26)27/h6-12H,5H2,1-4H3/t12-/m0/s1
• InChIKey: NPKGTRIEZLKEGU-LBPRGKRZSA-N
• XLogP: 5.19
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.77
LogP ≤ 5	5.19
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-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126282148) is 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

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

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

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

The InChIKey is NPKGTRIEZLKEGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21BrClN3O3/c1-5-12(2)29-20-14(8-16(23)10-19(20)28-4)11-24-26-13(3)25-18-7-6-15(22)9-17(18)21(26)27/h6-12H,5H2,1-4H3/t12-/m0/s1.

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

6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 478.77 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126282148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).