6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one

C25H20BrFIN3O3 — CID 126296620

IUPAC6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C25H20BrFIN3O3/c1-3-23-30-21-8-7-17(26)12-19(21)25(32)31(23)29-13-16-10-20(28)24(22(11-16)33-2)34-14-15-5-4-6-18(27)9-15/h4-13H,3,14H2,1-2H3
InChIKeyLVZXRPSTQQZRAB-UHFFFAOYSA-N
MW636.26 g/mol
LogP5.93
Rot. Bonds7

About 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126296620) has the molecular formula C25H20BrFIN3O3 and a molecular weight of 636.26 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126296620
Molecular FormulaC25H20BrFIN3O3
Molecular Weight636.26 g/mol
Exact Mass634.97
IUPAC Name6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C25H20BrFIN3O3/c1-3-23-30-21-8-7-17(26)12-19(21)25(32)31(23)29-13-16-10-20(28)24(22(11-16)33-2)34-14-15-5-4-6-18(27)9-15/h4-13H,3,14H2,1-2H3
InChIKeyLVZXRPSTQQZRAB-UHFFFAOYSA-N
XLogP5.93
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.26
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299396
6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126315157
6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126282691
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297408
6-bromo-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304154
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126300750
6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313959
6-bromo-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287108
6-bromo-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126324755
6-bromo-2-ethyl-3-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126306626
6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126313237

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126296620) is 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc(F)c2)c(OC)c1.
What is the InChIKey of 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is LVZXRPSTQQZRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFIN3O3/c1-3-23-30-21-8-7-17(26)12-19(21)25(32)31(23)29-13-16-10-20(28)24(22(11-16)33-2)34-14-15-5-4-6-18(27)9-15/h4-13H,3,14H2,1-2H3.
What are the key properties of 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 636.26 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).