3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione

C14H20N4O2 — CID 3076831

IUPAC3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CCCCC1
InChIInChI=1S/C14H20N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyGZDFOOAFMQSYOV-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.31
Rot. Bonds2

About 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione

3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione (PubChem CID 3076831) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
PubChem CID3076831
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CCCCC1
InChIInChI=1S/C14H20N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyGZDFOOAFMQSYOV-UHFFFAOYSA-N
XLogP1.31
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione (CID 3076831) is 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione is Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione?
The InChIKey is GZDFOOAFMQSYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione?
3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione has a molecular weight of 276.34 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 3076831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).