8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C27H30N4O3 — CID 1265625

IUPAC8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3ccc(C4CCCCC4)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C27H30N4O3/c1-18-9-11-19(12-10-18)17-31-23-24(29(2)27(33)30(3)25(23)32)28-26(31)34-22-15-13-21(14-16-22)20-7-5-4-6-8-20/h9-16,20H,4-8,17H2,1-3H3
InChIKeyKPWSWSKRYNLSNG-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.63
Rot. Bonds5

About 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1265625) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID1265625
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3ccc(C4CCCCC4)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C27H30N4O3/c1-18-9-11-19(12-10-18)17-31-23-24(29(2)27(33)30(3)25(23)32)28-26(31)34-22-15-13-21(14-16-22)20-7-5-4-6-8-20/h9-16,20H,4-8,17H2,1-3H3
InChIKeyKPWSWSKRYNLSNG-UHFFFAOYSA-N
XLogP4.63
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 1265625) is 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(Oc3ccc(C4CCCCC4)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is KPWSWSKRYNLSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18-9-11-19(12-10-18)17-31-23-24(29(2)27(33)30(3)25(23)32)28-26(31)34-22-15-13-21(14-16-22)20-7-5-4-6-8-20/h9-16,20H,4-8,17H2,1-3H3.
What are the key properties of 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 458.56 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1265625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).