3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one

C16H12F3N3O2S — CID 167973480

IUPAC3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc3cnccc3c2=O)cc1SC(F)(F)F
InChIInChI=1S/C16H12F3N3O2S/c1-24-13-3-2-10(6-14(13)25-16(17,18)19)8-22-9-21-12-7-20-5-4-11(12)15(22)23/h2-7,9H,8H2,1H3
InChIKeyQUEIXZAYTZCYLY-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.46
Rot. Bonds4

About 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one

3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167973480) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID167973480
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc3cnccc3c2=O)cc1SC(F)(F)F
InChIInChI=1S/C16H12F3N3O2S/c1-24-13-3-2-10(6-14(13)25-16(17,18)19)8-22-9-21-12-7-20-5-4-11(12)15(22)23/h2-7,9H,8H2,1H3
InChIKeyQUEIXZAYTZCYLY-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]quinazolin-4-one
CID 18099398
3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174
3-[(3-naphthalen-2-ylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
CID 121275735
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-one
CID 39826453
3-[[3-(2-methylisoindol-5-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 121275742
3-(pyridin-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-one
CID 91650448
3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 122150073
3-[[3-(1-methylindol-6-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 121275745
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 75518916
3-(2-hydroxy-2-phenylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 45212891
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]pyrido[3,4-d]pyrimidin-4-one
CID 110026772

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one (CID 167973480) is 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one is COc1ccc(Cn2cnc3cnccc3c2=O)cc1SC(F)(F)F.
What is the InChIKey of 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QUEIXZAYTZCYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-24-13-3-2-10(6-14(13)25-16(17,18)19)8-22-9-21-12-7-20-5-4-11(12)15(22)23/h2-7,9H,8H2,1H3.
What are the key properties of 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one?
3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 367.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167973480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).