8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione

C18H28N4O2 — CID 15627840

IUPAC8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C3CCCCC3)n2C)n(CCC)c1=O
InChIInChI=1S/C18H28N4O2/c1-4-11-21-16-14(17(23)22(12-5-2)18(21)24)20(3)15(19-16)13-9-7-6-8-10-13/h13H,4-12H2,1-3H3
InChIKeyAMDFTERSBYGODM-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.76
Rot. Bonds5

About 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione

8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 15627840) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID15627840
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C3CCCCC3)n2C)n(CCC)c1=O
InChIInChI=1S/C18H28N4O2/c1-4-11-21-16-14(17(23)22(12-5-2)18(21)24)20(3)15(19-16)13-9-7-6-8-10-13/h13H,4-12H2,1-3H3
InChIKeyAMDFTERSBYGODM-UHFFFAOYSA-N
XLogP2.76
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione (CID 15627840) is 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(C3CCCCC3)n2C)n(CCC)c1=O.
What is the InChIKey of 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is AMDFTERSBYGODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-11-21-16-14(17(23)22(12-5-2)18(21)24)20(3)15(19-16)13-9-7-6-8-10-13/h13H,4-12H2,1-3H3.
What are the key properties of 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione?
8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 332.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 15627840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).