3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

C18H26N6O2 — CID 16855929

IUPAC3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CCC)n(C)c1=O
InChIInChI=1S/C18H26N6O2/c1-7-9-22-14-15(21(6)18(26)23(10-8-2)16(14)25)19-17(22)24-13(5)11(3)12(4)20-24/h7-10H2,1-6H3
InChIKeyHKQMGSMZKHZBGC-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.83
Rot. Bonds5

About 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16855929) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16855929
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CCC)n(C)c1=O
InChIInChI=1S/C18H26N6O2/c1-7-9-22-14-15(21(6)18(26)23(10-8-2)16(14)25)19-17(22)24-13(5)11(3)12(4)20-24/h7-10H2,1-6H3
InChIKeyHKQMGSMZKHZBGC-UHFFFAOYSA-N
XLogP1.83
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856032
1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855920
1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856170
1-[(E)-but-2-enyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855837
3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856177
1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856070
3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855765
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855795
2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile
CID 51058625
(4R)-3,4,9-trimethyl-1-propan-2-yl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476141
4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16811953

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16855929) is 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is CCCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CCC)n(C)c1=O.
What is the InChIKey of 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is HKQMGSMZKHZBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-7-9-22-14-15(21(6)18(26)23(10-8-2)16(14)25)19-17(22)24-13(5)11(3)12(4)20-24/h7-10H2,1-6H3.
What are the key properties of 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 358.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16855929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).