7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione

C25H28N4O4 — CID 90402757

IUPAC7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
SMILESCC(C)c1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H28N4O4/c1-17(2)19-10-12-20(13-11-19)33-24-26-22-21(29(24)16-18-8-5-4-6-9-18)23(31)28(14-7-15-30)25(32)27(22)3/h4-6,8-13,17,30H,7,14-16H2,1-3H3
InChIKeyQPFQRULPFASSBF-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.24
Rot. Bonds8

About 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione

7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione (PubChem CID 90402757) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
PubChem CID90402757
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
SMILESCC(C)c1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H28N4O4/c1-17(2)19-10-12-20(13-11-19)33-24-26-22-21(29(24)16-18-8-5-4-6-9-18)23(31)28(14-7-15-30)25(32)27(22)3/h4-6,8-13,17,30H,7,14-16H2,1-3H3
InChIKeyQPFQRULPFASSBF-UHFFFAOYSA-N
XLogP3.24
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione
CID 130445803
8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 162570477
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402896
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
CID 90402935
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 130445676
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione (CID 90402757) is 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione is CC(C)c1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione?
The InChIKey is QPFQRULPFASSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-17(2)19-10-12-20(13-11-19)33-24-26-22-21(29(24)16-18-8-5-4-6-9-18)23(31)28(14-7-15-30)25(32)27(22)3/h4-6,8-13,17,30H,7,14-16H2,1-3H3.
What are the key properties of 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione?
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione has a molecular weight of 448.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione is sourced from PubChem (CID 90402757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).