7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione

C25H25ClN4O2 — CID 46060807

IUPAC7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(C2CCCCC2)c(=O)c2c1ncn2Cc1cccc(Cl)c1
InChIInChI=1S/C25H25ClN4O2/c1-17-8-5-6-13-21(17)30-23-22(24(31)29(25(30)32)20-11-3-2-4-12-20)28(16-27-23)15-18-9-7-10-19(26)14-18/h5-10,13-14,16,20H,2-4,11-12,15H2,1H3
InChIKeyRNNARJMMIAOXFD-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.86
Rot. Bonds4

About 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione

7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione (PubChem CID 46060807) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione
PubChem CID46060807
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(C2CCCCC2)c(=O)c2c1ncn2Cc1cccc(Cl)c1
InChIInChI=1S/C25H25ClN4O2/c1-17-8-5-6-13-21(17)30-23-22(24(31)29(25(30)32)20-11-3-2-4-12-20)28(16-27-23)15-18-9-7-10-19(26)14-18/h5-10,13-14,16,20H,2-4,11-12,15H2,1H3
InChIKeyRNNARJMMIAOXFD-UHFFFAOYSA-N
XLogP4.86
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060822
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894
3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863114
7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862789
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
CID 42863116
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 42862764
1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060716
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione (CID 46060807) is 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione is Cc1ccccc1-n1c(=O)n(C2CCCCC2)c(=O)c2c1ncn2Cc1cccc(Cl)c1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione?
The InChIKey is RNNARJMMIAOXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-17-8-5-6-13-21(17)30-23-22(24(31)29(25(30)32)20-11-3-2-4-12-20)28(16-27-23)15-18-9-7-10-19(26)14-18/h5-10,13-14,16,20H,2-4,11-12,15H2,1H3.
What are the key properties of 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione?
7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione has a molecular weight of 448.95 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 46060807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).