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

C27H30N4O3 — CID 1265804

IUPAC8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccccc1Cn1c(Oc2ccc(C3CCCCC3)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C27H30N4O3/c1-18-9-7-8-12-21(18)17-31-23-24(29(2)27(33)30(3)25(23)32)28-26(31)34-22-15-13-20(14-16-22)19-10-5-4-6-11-19/h7-9,12-16,19H,4-6,10-11,17H2,1-3H3
InChIKeyDXWKSARGMQNKKZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.63
Rot. Bonds5

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

8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1265804) 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-[(2-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
PubChem CID1265804
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccccc1Cn1c(Oc2ccc(C3CCCCC3)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C27H30N4O3/c1-18-9-7-8-12-21(18)17-31-23-24(29(2)27(33)30(3)25(23)32)28-26(31)34-22-15-13-20(14-16-22)19-10-5-4-6-11-19/h7-9,12-16,19H,4-6,10-11,17H2,1-3H3
InChIKeyDXWKSARGMQNKKZ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione (CID 1265804) is 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione is Cc1ccccc1Cn1c(Oc2ccc(C3CCCCC3)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is DXWKSARGMQNKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18-9-7-8-12-21(18)17-31-23-24(29(2)27(33)30(3)25(23)32)28-26(31)34-22-15-13-20(14-16-22)19-10-5-4-6-11-19/h7-9,12-16,19H,4-6,10-11,17H2,1-3H3.
What are the key properties of 8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione?
8-(4-cyclohexylphenoxy)-1,3-dimethyl-7-[(2-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-[(2-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1265804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).