3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione

C14H17F3N4O2 — CID 118558755

IUPAC3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H17F3N4O2/c1-20-11-10(12(22)19-13(20)23)21(7-18-11)6-8-2-4-9(5-3-8)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,22,23)
InChIKeyNFEVHOACHHDUMD-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.79
Rot. Bonds2

About 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione

3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione (PubChem CID 118558755) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione
PubChem CID118558755
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H17F3N4O2/c1-20-11-10(12(22)19-13(20)23)21(7-18-11)6-8-2-4-9(5-3-8)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,22,23)
InChIKeyNFEVHOACHHDUMD-UHFFFAOYSA-N
XLogP1.79
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

Pentifylline
CID 70569
Isbufylline
CID 65681
8-Cyclohexylcaffeine
CID 225229
3-Methyl-7-propylpurine-2,6-dione
CID 3314397
Cpfpx
CID 5461879
8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione
CID 10041802
7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 70557
3,7-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 350767
1h-Purine-2,6-dione, 8-cyclohexyl-3,7-dihydro-1,3-dipropyl-
CID 184691
8-Cyclopentyl-3-(2-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione
CID 9973422
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 16276009
8-Cyclohexyl-1,3-dimethyl-3,9-dihydro-1h-purine-2,6-dione
CID 225225

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione (CID 118558755) is 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1ncn2CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione?
The InChIKey is NFEVHOACHHDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-20-11-10(12(22)19-13(20)23)21(7-18-11)6-8-2-4-9(5-3-8)14(15,16)17/h7-9H,2-6H2,1H3,(H,19,22,23).
What are the key properties of 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione?
3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione has a molecular weight of 330.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2,6-dione is sourced from PubChem (CID 118558755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).