2-methyl-7,9-dihydro-1H-purine-6,8-dione

C6H6N4O2 — CID 135431319

IUPAC2-methyl-7,9-dihydro-1H-purine-6,8-dione
SMILESCc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C6H6N4O2/c1-2-7-4-3(5(11)8-2)9-6(12)10-4/h1H3,(H3,7,8,9,10,11,12)
InChIKeyACPZUZJHTODVEO-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.75
Rot. Bonds

About 2-methyl-7,9-dihydro-1H-purine-6,8-dione

2-methyl-7,9-dihydro-1H-purine-6,8-dione (PubChem CID 135431319) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-methyl-7,9-dihydro-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-methyl-7,9-dihydro-1H-purine-6,8-dione
PubChem CID135431319
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name2-methyl-7,9-dihydro-1H-purine-6,8-dione
SMILESCc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C6H6N4O2/c1-2-7-4-3(5(11)8-2)9-6(12)10-4/h1H3,(H3,7,8,9,10,11,12)
InChIKeyACPZUZJHTODVEO-UHFFFAOYSA-N
XLogP-0.75
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7,9-dihydro-1H-purine-6,8-dione?
The IUPAC name of 2-methyl-7,9-dihydro-1H-purine-6,8-dione (CID 135431319) is 2-methyl-7,9-dihydro-1H-purine-6,8-dione.
What is the SMILES notation for 2-methyl-7,9-dihydro-1H-purine-6,8-dione?
The canonical SMILES for 2-methyl-7,9-dihydro-1H-purine-6,8-dione is Cc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-methyl-7,9-dihydro-1H-purine-6,8-dione?
The InChIKey is ACPZUZJHTODVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-2-7-4-3(5(11)8-2)9-6(12)10-4/h1H3,(H3,7,8,9,10,11,12).
What are the key properties of 2-methyl-7,9-dihydro-1H-purine-6,8-dione?
2-methyl-7,9-dihydro-1H-purine-6,8-dione has a molecular weight of 166.14 g/mol, XLogP of -0.75, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7,9-dihydro-1H-purine-6,8-dione is sourced from PubChem (CID 135431319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).