6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one

C17H11F3IN3O2 — CID 171920592

IUPAC6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one
SMILESCOc1ccc(C=Nn2c(C(F)(F)F)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C17H11F3IN3O2/c1-26-12-5-2-10(3-6-12)9-22-24-15(25)13-8-11(21)4-7-14(13)23-16(24)17(18,19)20/h2-9H,1H3
InChIKeyAANRBZAATSUPKN-UHFFFAOYSA-N
MW473.19 g/mol
LogP3.91
Rot. Bonds3

About 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one

6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one (PubChem CID 171920592) has the molecular formula C17H11F3IN3O2 and a molecular weight of 473.19 g/mol. Its IUPAC name is 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one
PubChem CID171920592
Molecular FormulaC17H11F3IN3O2
Molecular Weight473.19 g/mol
Exact Mass472.98
IUPAC Name6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one
SMILESCOc1ccc(C=Nn2c(C(F)(F)F)nc3ccc(I)cc3c2=O)cc1
InChIInChI=1S/C17H11F3IN3O2/c1-26-12-5-2-10(3-6-12)9-22-24-15(25)13-8-11(21)4-7-14(13)23-16(24)17(18,19)20/h2-9H,1H3
InChIKeyAANRBZAATSUPKN-UHFFFAOYSA-N
XLogP3.91
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.19
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
6-iodo-2-[(4-methoxyphenyl)iminomethyl]-3-phenylquinazolin-4-one
CID 46855601
6-bromo-2-ethyl-3-[(4-iodophenyl)methylideneamino]quinazolin-4-one
CID 126311780
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126312275
6-bromo-2-tert-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126300073
6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126310407
6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126288246
2-chloro-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
CID 67982185
3-[(3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 2643412
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302328

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one (CID 171920592) is 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one is COc1ccc(C=Nn2c(C(F)(F)F)nc3ccc(I)cc3c2=O)cc1.
What is the InChIKey of 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one?
The InChIKey is AANRBZAATSUPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3IN3O2/c1-26-12-5-2-10(3-6-12)9-22-24-15(25)13-8-11(21)4-7-14(13)23-16(24)17(18,19)20/h2-9H,1H3.
What are the key properties of 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one?
6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one has a molecular weight of 473.19 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 171920592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).