5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one

C21H19F3N2OS — CID 7419428

IUPAC5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
SMILESCc1nc(SCc2cccc(C(F)(F)F)c2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C21H19F3N2OS/c1-14-18(12-15-7-4-3-5-8-15)19(27)26(2)20(25-14)28-13-16-9-6-10-17(11-16)21(22,23)24/h3-11H,12-13H2,1-2H3
InChIKeyDPGXPBYAFFXHQO-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.99
Rot. Bonds5

About 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one

5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one (PubChem CID 7419428) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
PubChem CID7419428
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
SMILESCc1nc(SCc2cccc(C(F)(F)F)c2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C21H19F3N2OS/c1-14-18(12-15-7-4-3-5-8-15)19(27)26(2)20(25-14)28-13-16-9-6-10-17(11-16)21(22,23)24/h3-11H,12-13H2,1-2H3
InChIKeyDPGXPBYAFFXHQO-UHFFFAOYSA-N
XLogP4.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7265339
2-[(3-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301528
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301896
1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione
CID 7287653
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 5095839
2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 7482402
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-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42739493
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one?
The IUPAC name of 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one (CID 7419428) is 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one.
What is the SMILES notation for 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one?
The canonical SMILES for 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one is Cc1nc(SCc2cccc(C(F)(F)F)c2)n(C)c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one?
The InChIKey is DPGXPBYAFFXHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-14-18(12-15-7-4-3-5-8-15)19(27)26(2)20(25-14)28-13-16-9-6-10-17(11-16)21(22,23)24/h3-11H,12-13H2,1-2H3.
What are the key properties of 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one?
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one has a molecular weight of 404.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one is sourced from PubChem (CID 7419428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).