8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione

C19H20N6O2 — CID 649761

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)n1
InChIInChI=1S/C19H20N6O2/c1-12-11-13(2)25(22-12)18-20-16-15(17(26)21-19(27)23(16)3)24(18)10-9-14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,21,26,27)
InChIKeyWQIRWIRPXCXBQI-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.47
Rot. Bonds4

About 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 649761) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID649761
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)n1
InChIInChI=1S/C19H20N6O2/c1-12-11-13(2)25(22-12)18-20-16-15(17(26)21-19(27)23(16)3)24(18)10-9-14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,21,26,27)
InChIKeyWQIRWIRPXCXBQI-UHFFFAOYSA-N
XLogP1.47
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 649761) is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)n1.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is WQIRWIRPXCXBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-12-11-13(2)25(22-12)18-20-16-15(17(26)21-19(27)23(16)3)24(18)10-9-14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,21,26,27).
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 364.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 649761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).