8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione

C12H13F3N4O2 — CID 114402832

IUPAC8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(C3CCC(C(F)(F)F)CC3)nc2[nH]1
InChIInChI=1S/C12H13F3N4O2/c13-12(14,15)6-3-1-5(2-4-6)8-16-7-9(17-8)18-11(21)19-10(7)20/h5-6H,1-4H2,(H3,16,17,18,19,20,21)
InChIKeyWMVIHSZWXFEHLQ-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.78
Rot. Bonds1

About 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione

8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione (PubChem CID 114402832) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione
PubChem CID114402832
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(C3CCC(C(F)(F)F)CC3)nc2[nH]1
InChIInChI=1S/C12H13F3N4O2/c13-12(14,15)6-3-1-5(2-4-6)8-16-7-9(17-8)18-11(21)19-10(7)20/h5-6H,1-4H2,(H3,16,17,18,19,20,21)
InChIKeyWMVIHSZWXFEHLQ-UHFFFAOYSA-N
XLogP1.78
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

8-piperidin-4-yl-3,7-dihydropurine-2,6-dione
CID 114402296
8-(2-aminocyclopentyl)-3,7-dihydropurine-2,6-dione
CID 114402349
8-[4-(trifluoromethyl)cyclohexyl]-7H-purine
CID 114402527
8-(2,3-dihydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione
CID 114402794
8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione
CID 114402403
8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione
CID 114402142
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
2,6-dioxo-3,7-dihydropurine-8-carbonitrile
CID 152645473
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
2-(4-tert-butylcyclohexyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66286365
8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione
CID 140969342
8-(1-aminoethyl)-3,7-dihydropurine-2,6-dione
CID 114402270

Frequently Asked Questions

What is the IUPAC name of 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione (CID 114402832) is 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(C3CCC(C(F)(F)F)CC3)nc2[nH]1.
What is the InChIKey of 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is WMVIHSZWXFEHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c13-12(14,15)6-3-1-5(2-4-6)8-16-7-9(17-8)18-11(21)19-10(7)20/h5-6H,1-4H2,(H3,16,17,18,19,20,21).
What are the key properties of 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione?
8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 302.26 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(trifluoromethyl)cyclohexyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).