2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one

C13H18N4O2 — CID 156776401

IUPAC2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one
SMILESCOC1CCC(c2ncc3c(n2)[nH]c(=O)n3C)CC1
InChIInChI=1S/C13H18N4O2/c1-17-10-7-14-11(15-12(10)16-13(17)18)8-3-5-9(19-2)6-4-8/h7-9H,3-6H2,1-2H3,(H,14,15,16,18)
InChIKeyUOPQPXXCPBOBBX-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.33
Rot. Bonds2

About 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one

2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one (PubChem CID 156776401) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one
PubChem CID156776401
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one
SMILESCOC1CCC(c2ncc3c(n2)[nH]c(=O)n3C)CC1
InChIInChI=1S/C13H18N4O2/c1-17-10-7-14-11(15-12(10)16-13(17)18)8-3-5-9(19-2)6-4-8/h7-9H,3-6H2,1-2H3,(H,14,15,16,18)
InChIKeyUOPQPXXCPBOBBX-UHFFFAOYSA-N
XLogP1.33
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one?
The IUPAC name of 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one (CID 156776401) is 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one.
What is the SMILES notation for 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one?
The canonical SMILES for 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one is COC1CCC(c2ncc3c(n2)[nH]c(=O)n3C)CC1.
What is the InChIKey of 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one?
The InChIKey is UOPQPXXCPBOBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-17-10-7-14-11(15-12(10)16-13(17)18)8-3-5-9(19-2)6-4-8/h7-9H,3-6H2,1-2H3,(H,14,15,16,18).
What are the key properties of 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one?
2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one has a molecular weight of 262.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohexyl)-7-methyl-9H-purin-8-one is sourced from PubChem (CID 156776401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).