2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one

C21H20F2N2O2S — CID 5095839

IUPAC2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCOc1cccc(Cc2c(C)nc(SCc3ccc(F)c(F)c3)n(C)c2=O)c1
InChIInChI=1S/C21H20F2N2O2S/c1-13-17(10-14-5-4-6-16(9-14)27-3)20(26)25(2)21(24-13)28-12-15-7-8-18(22)19(23)11-15/h4-9,11H,10,12H2,1-3H3
InChIKeyLTFVZGPOSIJATK-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.26
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one

2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one (PubChem CID 5095839) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
PubChem CID5095839
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCOc1cccc(Cc2c(C)nc(SCc3ccc(F)c(F)c3)n(C)c2=O)c1
InChIInChI=1S/C21H20F2N2O2S/c1-13-17(10-14-5-4-6-16(9-14)27-3)20(26)25(2)21(24-13)28-12-15-7-8-18(22)19(23)11-15/h4-9,11H,10,12H2,1-3H3
InChIKeyLTFVZGPOSIJATK-UHFFFAOYSA-N
XLogP4.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301896
2-[(3-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301528
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7265339
2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 7482402
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7328016
ethyl (2R)-2-[5-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoate
CID 7231480
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
3,6-dimethyl-5-[(4-methylphenyl)methyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7231989
3-(3-methoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 95921392
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one (CID 5095839) is 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one is COc1cccc(Cc2c(C)nc(SCc3ccc(F)c(F)c3)n(C)c2=O)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The InChIKey is LTFVZGPOSIJATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-13-17(10-14-5-4-6-16(9-14)27-3)20(26)25(2)21(24-13)28-12-15-7-8-18(22)19(23)11-15/h4-9,11H,10,12H2,1-3H3.
What are the key properties of 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one?
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one has a molecular weight of 402.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 5095839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).