3-(cyclohexylmethyl)-7H-purine-2,6-dione

C12H16N4O2 — CID 3058999

IUPAC3-(cyclohexylmethyl)-7H-purine-2,6-dione
SMILESO=c1[nH]c(=O)n(CC2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C12H16N4O2/c17-11-9-10(14-7-13-9)16(12(18)15-11)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,13,14)(H,15,17,18)
InChIKeyFXQRJLXSYBQNMQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.99
Rot. Bonds2

About 3-(cyclohexylmethyl)-7H-purine-2,6-dione

3-(cyclohexylmethyl)-7H-purine-2,6-dione (PubChem CID 3058999) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-7H-purine-2,6-dione
PubChem CID3058999
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-(cyclohexylmethyl)-7H-purine-2,6-dione
SMILESO=c1[nH]c(=O)n(CC2CCCCC2)c2nc[nH]c12
InChIInChI=1S/C12H16N4O2/c17-11-9-10(14-7-13-9)16(12(18)15-11)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,13,14)(H,15,17,18)
InChIKeyFXQRJLXSYBQNMQ-UHFFFAOYSA-N
XLogP0.99
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-(cyclohexylmethyl)-7H-purine-2,6-dione (CID 3058999) is 3-(cyclohexylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-(cyclohexylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-(cyclohexylmethyl)-7H-purine-2,6-dione is O=c1[nH]c(=O)n(CC2CCCCC2)c2nc[nH]c12.
What is the InChIKey of 3-(cyclohexylmethyl)-7H-purine-2,6-dione?
The InChIKey is FXQRJLXSYBQNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c17-11-9-10(14-7-13-9)16(12(18)15-11)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,13,14)(H,15,17,18).
What are the key properties of 3-(cyclohexylmethyl)-7H-purine-2,6-dione?
3-(cyclohexylmethyl)-7H-purine-2,6-dione has a molecular weight of 248.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 3058999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).