6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

C25H20Br2FN3O3 — CID 126287761

IUPAC6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H20Br2FN3O3/c1-3-33-23-10-17(21(27)12-24(23)34-14-16-4-7-19(28)8-5-16)13-29-31-15(2)30-22-9-6-18(26)11-20(22)25(31)32/h4-13H,3,14H2,1-2H3
InChIKeyNCAAFDZFVWKCBS-UHFFFAOYSA-N
MW589.26 g/mol
LogP6.23
Rot. Bonds7

About 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126287761) has the molecular formula C25H20Br2FN3O3 and a molecular weight of 589.26 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126287761
Molecular FormulaC25H20Br2FN3O3
Molecular Weight589.26 g/mol
Exact Mass586.99
IUPAC Name6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H20Br2FN3O3/c1-3-33-23-10-17(21(27)12-24(23)34-14-16-4-7-19(28)8-5-16)13-29-31-15(2)30-22-9-6-18(26)11-20(22)25(31)32/h4-13H,3,14H2,1-2H3
InChIKeyNCAAFDZFVWKCBS-UHFFFAOYSA-N
XLogP6.23
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.26
LogP ≤ 56.23
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

4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126295319
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126311520
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126317151
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126287486
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126282568
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126307007
6-bromo-3-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298851
6-bromo-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286380
6-bromo-3-[(2,4-diethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126300391
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126283742
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284889
2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 126300460

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126287761) is 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is NCAAFDZFVWKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2FN3O3/c1-3-33-23-10-17(21(27)12-24(23)34-14-16-4-7-19(28)8-5-16)13-29-31-15(2)30-22-9-6-18(26)11-20(22)25(31)32/h4-13H,3,14H2,1-2H3.
What are the key properties of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 589.26 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126287761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).