6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one

C27H25BrFN3O3 — CID 126330459

IUPAC6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H25BrFN3O3/c1-3-4-5-26-31-23-12-9-20(28)15-22(23)27(33)32(26)30-16-19-8-13-24(25(14-19)34-2)35-17-18-6-10-21(29)11-7-18/h6-16H,3-5,17H2,1-2H3
InChIKeyRZFSWRAQSVOIRJ-UHFFFAOYSA-N
MW538.42 g/mol
LogP6.11
Rot. Bonds9

About 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126330459) has the molecular formula C27H25BrFN3O3 and a molecular weight of 538.42 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126330459
Molecular FormulaC27H25BrFN3O3
Molecular Weight538.42 g/mol
Exact Mass537.11
IUPAC Name6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H25BrFN3O3/c1-3-4-5-26-31-23-12-9-20(28)15-22(23)27(33)32(26)30-16-19-8-13-24(25(14-19)34-2)35-17-18-6-10-21(29)11-7-18/h6-16H,3-5,17H2,1-2H3
InChIKeyRZFSWRAQSVOIRJ-UHFFFAOYSA-N
XLogP6.11
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330265
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328617
6-bromo-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318436
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126282691
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126333371
6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126315157
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 126328855
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
CID 126321524
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126330459) is 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is RZFSWRAQSVOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN3O3/c1-3-4-5-26-31-23-12-9-20(28)15-22(23)27(33)32(26)30-16-19-8-13-24(25(14-19)34-2)35-17-18-6-10-21(29)11-7-18/h6-16H,3-5,17H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 538.42 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126330459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).