7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione

C26H29ClN4O4 — CID 90441014

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione
SMILESCCCOCCn1c(=O)c2c(nc(OCc3cccc(C)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C26H29ClN4O4/c1-4-13-34-14-12-30-24(32)22-23(29(3)26(30)33)28-25(35-17-20-7-5-6-18(2)15-20)31(22)16-19-8-10-21(27)11-9-19/h5-11,15H,4,12-14,16-17H2,1-3H3
InChIKeyJNWRPEPLDTYSDD-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.91
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione (PubChem CID 90441014) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione
PubChem CID90441014
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione
SMILESCCCOCCn1c(=O)c2c(nc(OCc3cccc(C)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C26H29ClN4O4/c1-4-13-34-14-12-30-24(32)22-23(29(3)26(30)33)28-25(35-17-20-7-5-6-18(2)15-20)31(22)16-19-8-10-21(27)11-9-19/h5-11,15H,4,12-14,16-17H2,1-3H3
InChIKeyJNWRPEPLDTYSDD-UHFFFAOYSA-N
XLogP3.91
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402813
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402729
1-[2-(2-aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane
CID 161403077
7-[(4-chlorophenyl)methyl]-8-[2-[3-(1,1-difluoroethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 130445303
7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione
CID 139452317
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione
CID 135269371
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione
CID 129112851

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione (CID 90441014) is 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione is CCCOCCn1c(=O)c2c(nc(OCc3cccc(C)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione?
The InChIKey is JNWRPEPLDTYSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-4-13-34-14-12-30-24(32)22-23(29(3)26(30)33)28-25(35-17-20-7-5-6-18(2)15-20)31(22)16-19-8-10-21(27)11-9-19/h5-11,15H,4,12-14,16-17H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione has a molecular weight of 497.00 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[(3-methylphenyl)methoxy]-1-(2-propoxyethyl)purine-2,6-dione is sourced from PubChem (CID 90441014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).