7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione

C20H25ClN6O4 — CID 129112851

IUPAC7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione
SMILESCN(C)CCOc1nc2c(c(=O)n(CCCN=O)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN6O4/c1-24(2)11-12-31-19-23-17-16(27(19)13-14-5-7-15(21)8-6-14)18(28)26(10-4-9-22-30)20(29)25(17)3/h5-8H,4,9-13H2,1-3H3
InChIKeyJJHLVVQJDROFRV-UHFFFAOYSA-N
MW448.91 g/mol
LogP1.70
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione (PubChem CID 129112851) has the molecular formula C20H25ClN6O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione
PubChem CID129112851
Molecular FormulaC20H25ClN6O4
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione
SMILESCN(C)CCOc1nc2c(c(=O)n(CCCN=O)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN6O4/c1-24(2)11-12-31-19-23-17-16(27(19)13-14-5-7-15(21)8-6-14)18(28)26(10-4-9-22-30)20(29)25(17)3/h5-8H,4,9-13H2,1-3H3
InChIKeyJJHLVVQJDROFRV-UHFFFAOYSA-N
XLogP1.70
TPSA103.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
CID 123831791
CID 123831791
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-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione
CID 139452317
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]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402813
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402729

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione (CID 129112851) is 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione is CN(C)CCOc1nc2c(c(=O)n(CCCN=O)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione?
The InChIKey is JJHLVVQJDROFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O4/c1-24(2)11-12-31-19-23-17-16(27(19)13-14-5-7-15(21)8-6-14)18(28)26(10-4-9-22-30)20(29)25(17)3/h5-8H,4,9-13H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione has a molecular weight of 448.91 g/mol, XLogP of 1.70, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethoxy]-3-methyl-1-(3-nitrosopropyl)purine-2,6-dione is sourced from PubChem (CID 129112851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).