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

C13H18N4O2 — CID 3076822

IUPAC3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]cnc2n(CC2CCCCC2)c1=O
InChIInChI=1S/C13H18N4O2/c1-16-12(18)10-11(15-8-14-10)17(13(16)19)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyNPFNTAWQXGFSCE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.00
Rot. Bonds2

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

3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione (PubChem CID 3076822) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione
PubChem CID3076822
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]cnc2n(CC2CCCCC2)c1=O
InChIInChI=1S/C13H18N4O2/c1-16-12(18)10-11(15-8-14-10)17(13(16)19)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyNPFNTAWQXGFSCE-UHFFFAOYSA-N
XLogP1.00
TPSA72.68 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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione?
The IUPAC name of 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione (CID 3076822) is 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]cnc2n(CC2CCCCC2)c1=O.
What is the InChIKey of 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione?
The InChIKey is NPFNTAWQXGFSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-16-12(18)10-11(15-8-14-10)17(13(16)19)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione?
3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione has a molecular weight of 262.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 3076822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).