6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one

C23H25BrClN3O2 — CID 126320158

IUPAC6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(Cl)c1
InChIInChI=1S/C23H25BrClN3O2/c1-4-6-7-22-27-20-10-9-17(24)13-18(20)23(29)28(22)26-14-16-8-11-21(19(25)12-16)30-15(3)5-2/h8-15H,4-7H2,1-3H3/t15-/m0/s1
InChIKeyQCYAXQOEQZEORZ-HNNXBMFYSA-N
MW490.83 g/mol
LogP6.21
Rot. Bonds8

About 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126320158) has the molecular formula C23H25BrClN3O2 and a molecular weight of 490.83 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126320158
Molecular FormulaC23H25BrClN3O2
Molecular Weight490.83 g/mol
Exact Mass489.08
IUPAC Name6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(Cl)c1
InChIInChI=1S/C23H25BrClN3O2/c1-4-6-7-22-27-20-10-9-17(24)13-18(20)23(29)28(22)26-14-16-8-11-21(19(25)12-16)30-15(3)5-2/h8-15H,4-7H2,1-3H3/t15-/m0/s1
InChIKeyQCYAXQOEQZEORZ-HNNXBMFYSA-N
XLogP6.21
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126325578
6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332214
6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126327054
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126325440
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126343424
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317232
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329019
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126321017
6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126322458
ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126315309

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126320158) is 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(Cl)c1.
What is the InChIKey of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is QCYAXQOEQZEORZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25BrClN3O2/c1-4-6-7-22-27-20-10-9-17(24)13-18(20)23(29)28(22)26-14-16-8-11-21(19(25)12-16)30-15(3)5-2/h8-15H,4-7H2,1-3H3/t15-/m0/s1.
What are the key properties of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 490.83 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126320158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).