3,6-dimethyl-4,7-dihydro-1H-purin-2-one

C7H10N4O — CID 90963105

IUPAC3,6-dimethyl-4,7-dihydro-1H-purin-2-one
SMILESCC1=C2NC=NC2N(C)C(=O)N1
InChIInChI=1S/C7H10N4O/c1-4-5-6(9-3-8-5)11(2)7(12)10-4/h3,6H,1-2H3,(H,8,9)(H,10,12)
InChIKeyAHSKJZMWMLULOV-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.17
Rot. Bonds

About 3,6-dimethyl-4,7-dihydro-1H-purin-2-one

3,6-dimethyl-4,7-dihydro-1H-purin-2-one (PubChem CID 90963105) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is 3,6-dimethyl-4,7-dihydro-1H-purin-2-one.

Molecular Properties

Compound Name3,6-dimethyl-4,7-dihydro-1H-purin-2-one
PubChem CID90963105
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC Name3,6-dimethyl-4,7-dihydro-1H-purin-2-one
SMILESCC1=C2NC=NC2N(C)C(=O)N1
InChIInChI=1S/C7H10N4O/c1-4-5-6(9-3-8-5)11(2)7(12)10-4/h3,6H,1-2H3,(H,8,9)(H,10,12)
InChIKeyAHSKJZMWMLULOV-UHFFFAOYSA-N
XLogP-0.17
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4,7-dihydro-1H-purin-2-one?
The IUPAC name of 3,6-dimethyl-4,7-dihydro-1H-purin-2-one (CID 90963105) is 3,6-dimethyl-4,7-dihydro-1H-purin-2-one.
What is the SMILES notation for 3,6-dimethyl-4,7-dihydro-1H-purin-2-one?
The canonical SMILES for 3,6-dimethyl-4,7-dihydro-1H-purin-2-one is CC1=C2NC=NC2N(C)C(=O)N1.
What is the InChIKey of 3,6-dimethyl-4,7-dihydro-1H-purin-2-one?
The InChIKey is AHSKJZMWMLULOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O/c1-4-5-6(9-3-8-5)11(2)7(12)10-4/h3,6H,1-2H3,(H,8,9)(H,10,12).
What are the key properties of 3,6-dimethyl-4,7-dihydro-1H-purin-2-one?
3,6-dimethyl-4,7-dihydro-1H-purin-2-one has a molecular weight of 166.18 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4,7-dihydro-1H-purin-2-one is sourced from PubChem (CID 90963105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).