7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione

C19H23ClN4O4 — CID 90403994

IUPAC7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCCCCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C19H23ClN4O4/c1-22-16-15(17(26)23(2)19(22)27)24(12-13-6-8-14(20)9-7-13)18(21-16)28-11-5-3-4-10-25/h6-9,25H,3-5,10-12H2,1-2H3
InChIKeyLMVRUTULUNHQOT-UHFFFAOYSA-N
MW406.87 g/mol
LogP1.68
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 90403994) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID90403994
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCCCCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C19H23ClN4O4/c1-22-16-15(17(26)23(2)19(22)27)24(12-13-6-8-14(20)9-7-13)18(21-16)28-11-5-3-4-10-25/h6-9,25H,3-5,10-12H2,1-2H3
InChIKeyLMVRUTULUNHQOT-UHFFFAOYSA-N
XLogP1.68
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 51.68
H-Bond Donors ≤ 51
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
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
CID 123831791
CID 123831791
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90403205
7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione
CID 129112851
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(2E,4Z)-3-propan-2-ylhexa-2,4-dien-2-yl]oxypurine-2,6-dione
CID 130445547

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione (CID 90403994) is 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(OCCCCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is LMVRUTULUNHQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-22-16-15(17(26)23(2)19(22)27)24(12-13-6-8-14(20)9-7-13)18(21-16)28-11-5-3-4-10-25/h6-9,25H,3-5,10-12H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 406.87 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).