1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione

C12H10F3N5O2S — CID 136517240

IUPAC1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2nc(C(F)(F)F)cs2)n(C)c1=O
InChIInChI=1S/C12H10F3N5O2S/c1-18-9-8(10(21)19(2)11(18)22)20(5-16-9)3-7-17-6(4-23-7)12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyJCPUOKZBMRZQBW-UHFFFAOYSA-N
MW345.31 g/mol
LogP0.96
Rot. Bonds2

About 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione

1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione (PubChem CID 136517240) has the molecular formula C12H10F3N5O2S and a molecular weight of 345.31 g/mol. Its IUPAC name is 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione
PubChem CID136517240
Molecular FormulaC12H10F3N5O2S
Molecular Weight345.31 g/mol
Exact Mass345.05
IUPAC Name1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2nc(C(F)(F)F)cs2)n(C)c1=O
InChIInChI=1S/C12H10F3N5O2S/c1-18-9-8(10(21)19(2)11(18)22)20(5-16-9)3-7-17-6(4-23-7)12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyJCPUOKZBMRZQBW-UHFFFAOYSA-N
XLogP0.96
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-Methyl-7-(2-((4-methyl-1,3-thiazol-2-YL)sulfanyl)ethyl)-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 662446
1,3-dimethylthiazolo[2,3-f]purine-2,4(1H,3H)-dione
CID 913284
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 742946
8-BR-3-ME-7-(2-((4-ME-1,3-Thiazol-2-YL)thio)ET)-3,7-dihydro-1H-purine-2,6-dione
CID 661370
7-(2-Methoxyethyl)-3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]purine-2,6-dione
CID 665918
8-(2-Methyl-thiazol-4-yl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 15750277
8-(1-Azepanyl)-3-methyl-7-(2-((4-methyl-1,3-thiazol-2-YL)sulfanyl)ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1396970
3-methyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 2990102
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 3920242
[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-(1,3-thiazol-4-yl)methanone
CID 97392161
3-[3-(2-Amino-1,3-thiazol-4-yl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 172462862
7-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 71855962

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione (CID 136517240) is 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2nc(C(F)(F)F)cs2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione?
The InChIKey is JCPUOKZBMRZQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O2S/c1-18-9-8(10(21)19(2)11(18)22)20(5-16-9)3-7-17-6(4-23-7)12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione?
1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione has a molecular weight of 345.31 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 136517240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).