1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione

C16H22N6O2 — CID 56826239

IUPAC1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione
SMILESCc1cnn(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C16H22N6O2/c1-12-9-18-22(10-12)8-6-4-5-7-21-11-17-14-13(21)15(23)20(3)16(24)19(14)2/h9-11H,4-8H2,1-3H3
InChIKeyUVLJILCZUKCBFQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.81
Rot. Bonds6

About 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione

1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione (PubChem CID 56826239) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione
PubChem CID56826239
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione
SMILESCc1cnn(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C16H22N6O2/c1-12-9-18-22(10-12)8-6-4-5-7-21-11-17-14-13(21)15(23)20(3)16(24)19(14)2/h9-11H,4-8H2,1-3H3
InChIKeyUVLJILCZUKCBFQ-UHFFFAOYSA-N
XLogP0.81
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.81
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-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium
CID 24833043
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione (CID 56826239) is 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione is Cc1cnn(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione?
The InChIKey is UVLJILCZUKCBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-12-9-18-22(10-12)8-6-4-5-7-21-11-17-14-13(21)15(23)20(3)16(24)19(14)2/h9-11H,4-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione?
1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione has a molecular weight of 330.39 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione is sourced from PubChem (CID 56826239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).