1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione

C7H10N4O2 — CID 150760661

IUPAC1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione
SMILESCN1C(=O)NC2N=CNC2(C)C1=O
InChIInChI=1S/C7H10N4O2/c1-7-4(8-3-9-7)10-6(13)11(2)5(7)12/h3-4H,1-2H3,(H,8,9)(H,10,13)
InChIKeyJXTPNGGTDJTDML-UHFFFAOYSA-N
MW182.18 g/mol
LogP-1.12
Rot. Bonds

About 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione

1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione (PubChem CID 150760661) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione
PubChem CID150760661
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione
SMILESCN1C(=O)NC2N=CNC2(C)C1=O
InChIInChI=1S/C7H10N4O2/c1-7-4(8-3-9-7)10-6(13)11(2)5(7)12/h3-4H,1-2H3,(H,8,9)(H,10,13)
InChIKeyJXTPNGGTDJTDML-UHFFFAOYSA-N
XLogP-1.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione?
The IUPAC name of 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione (CID 150760661) is 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione is CN1C(=O)NC2N=CNC2(C)C1=O.
What is the InChIKey of 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione?
The InChIKey is JXTPNGGTDJTDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-7-4(8-3-9-7)10-6(13)11(2)5(7)12/h3-4H,1-2H3,(H,8,9)(H,10,13).
What are the key properties of 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione?
1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione has a molecular weight of 182.18 g/mol, XLogP of -1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4,7-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 150760661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).