5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

C29H21F4N3O4 — CID 24864876

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cncn(Cc5ccc(C(F)(F)F)cc5)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H21F4N3O4/c1-38-26-12-20-23(13-27(26)39-2)35-10-9-24(20)40-25-8-5-18(11-22(25)30)21-14-34-16-36(28(21)37)15-17-3-6-19(7-4-17)29(31,32)33/h3-14,16H,15H2,1-2H3
InChIKeyVIFJVGNINHQQMI-UHFFFAOYSA-N
MW551.50 g/mol
LogP6.47
Rot. Bonds7

About 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 24864876) has the molecular formula C29H21F4N3O4 and a molecular weight of 551.50 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID24864876
Molecular FormulaC29H21F4N3O4
Molecular Weight551.50 g/mol
Exact Mass551.15
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cc2nccc(Oc3ccc(-c4cncn(Cc5ccc(C(F)(F)F)cc5)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H21F4N3O4/c1-38-26-12-20-23(13-27(26)39-2)35-10-9-24(20)40-25-8-5-18(11-22(25)30)21-14-34-16-36(28(21)37)15-17-3-6-19(7-4-17)29(31,32)33/h3-14,16H,15H2,1-2H3
InChIKeyVIFJVGNINHQQMI-UHFFFAOYSA-N
XLogP6.47
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methyl]pyrimidin-4-one
CID 58170215
4-(2-fluoro-4-pyrimidin-5-ylphenoxy)-6,7-dimethoxyquinoline
CID 141201268
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-(N-methylanilino)pyrimidin-4-one
CID 11858193
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[(1R)-1-phenylethyl]pyrimidin-4-one
CID 11857352
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(3-fluoroanilino)-3-methylpyrimidin-4-one
CID 11858025
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-methyl-2-[N-(3-methylbutyl)anilino]pyrimidin-4-one
CID 11858285
3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 167691499
2-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-N-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]acetamide
CID 90646920
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865388
1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione
CID 58751816
cis-(1S,2R)-2-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 58751795

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (CID 24864876) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is COc1cc2nccc(Oc3ccc(-c4cncn(Cc5ccc(C(F)(F)F)cc5)c4=O)cc3F)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is VIFJVGNINHQQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N3O4/c1-38-26-12-20-23(13-27(26)39-2)35-10-9-24(20)40-25-8-5-18(11-22(25)30)21-14-34-16-36(28(21)37)15-17-3-6-19(7-4-17)29(31,32)33/h3-14,16H,15H2,1-2H3.
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 551.50 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 24864876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).