1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione

C16H15F3N4O2S — CID 7287653

IUPAC1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione
SMILESCn1c(=O)c2nc(SCc3cccc(C(F)(F)F)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C16H15F3N4O2S/c1-21-12-11(13(24)23(3)15(25)22(12)2)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyAZJYRMFWRNZZMF-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.28
Rot. Bonds3

About 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione

1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione (PubChem CID 7287653) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione
PubChem CID7287653
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Name1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione
SMILESCn1c(=O)c2nc(SCc3cccc(C(F)(F)F)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C16H15F3N4O2S/c1-21-12-11(13(24)23(3)15(25)22(12)2)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7H,8H2,1-3H3
InChIKeyAZJYRMFWRNZZMF-UHFFFAOYSA-N
XLogP2.28
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 3235765
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 53366632
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine
CID 3248059
3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563151
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19716780

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione?
The IUPAC name of 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione (CID 7287653) is 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione is Cn1c(=O)c2nc(SCc3cccc(C(F)(F)F)c3)n(C)c2n(C)c1=O.
What is the InChIKey of 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione?
The InChIKey is AZJYRMFWRNZZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S/c1-21-12-11(13(24)23(3)15(25)22(12)2)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7H,8H2,1-3H3.
What are the key properties of 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione?
1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione has a molecular weight of 384.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 7287653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).