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

C6H8N4O2 — CID 15765823

IUPAC3-methyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)NC(=O)C2NC=NC21
InChIInChI=1S/C6H8N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2-4H,1H3,(H,7,8)(H,9,11,12)
InChIKeySCZHDOGIQDGFBQ-UHFFFAOYSA-N
MW168.16 g/mol
LogP-1.51
Rot. Bonds

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

3-methyl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 15765823) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 3-methyl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID15765823
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name3-methyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)NC(=O)C2NC=NC21
InChIInChI=1S/C6H8N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2-4H,1H3,(H,7,8)(H,9,11,12)
InChIKeySCZHDOGIQDGFBQ-UHFFFAOYSA-N
XLogP-1.51
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 3-methyl-5,7-dihydro-4H-purine-2,6-dione (CID 15765823) is 3-methyl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 3-methyl-5,7-dihydro-4H-purine-2,6-dione is CN1C(=O)NC(=O)C2NC=NC21.
What is the InChIKey of 3-methyl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is SCZHDOGIQDGFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2-4H,1H3,(H,7,8)(H,9,11,12).
What are the key properties of 3-methyl-5,7-dihydro-4H-purine-2,6-dione?
3-methyl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 168.16 g/mol, XLogP of -1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 15765823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).