1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione

C25H26N4O3 — CID 42862764

IUPAC1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C25H26N4O3/c1-32-21-14-12-18(13-15-21)16-27-17-26-23-22(27)24(30)29(20-10-6-3-7-11-20)25(31)28(23)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,17,20H,3,6-7,10-11,16H2,1H3
InChIKeyFSEOPLNTKHVRDZ-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.91
Rot. Bonds5

About 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione

1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione (PubChem CID 42862764) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
PubChem CID42862764
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C25H26N4O3/c1-32-21-14-12-18(13-15-21)16-27-17-26-23-22(27)24(30)29(20-10-6-3-7-11-20)25(31)28(23)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,17,20H,3,6-7,10-11,16H2,1H3
InChIKeyFSEOPLNTKHVRDZ-UHFFFAOYSA-N
XLogP3.91
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclohexyl-3-(3,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061097
7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061209
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862789
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894
1-cyclopropyl-7-[(2-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46060833
methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
CID 42863116
1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862902
1-cyclohexyl-3-phenyl-7-[(1R)-1-phenylethyl]purine-2,6-dione
CID 92990625
1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione
CID 46163710
1-cyclopropyl-3-(4-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purine-2,6-dione
CID 46062341

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The IUPAC name of 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione (CID 42862764) is 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione.
What is the SMILES notation for 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The canonical SMILES for 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione is COc1ccc(Cn2cnc3c2c(=O)n(C2CCCCC2)c(=O)n3-c2ccccc2)cc1.
What is the InChIKey of 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The InChIKey is FSEOPLNTKHVRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-32-21-14-12-18(13-15-21)16-27-17-26-23-22(27)24(30)29(20-10-6-3-7-11-20)25(31)28(23)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,17,20H,3,6-7,10-11,16H2,1H3.
What are the key properties of 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione has a molecular weight of 430.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione is sourced from PubChem (CID 42862764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).