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

C6H8N4O2 — CID 71304053

IUPAC7-methyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCN1C=NC2NC(=O)NC(=O)C21
InChIInChI=1S/C6H8N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2-4H,1H3,(H2,8,9,11,12)
InChIKeyRVNBZBLNDMYZEV-UHFFFAOYSA-N
MW168.16 g/mol
LogP-1.51
Rot. Bonds

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

7-methyl-4,5-dihydro-3H-purine-2,6-dione (PubChem CID 71304053) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 7-methyl-4,5-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-methyl-4,5-dihydro-3H-purine-2,6-dione
PubChem CID71304053
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name7-methyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCN1C=NC2NC(=O)NC(=O)C21
InChIInChI=1S/C6H8N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2-4H,1H3,(H2,8,9,11,12)
InChIKeyRVNBZBLNDMYZEV-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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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,4,5-Tetrahydropurine-2,6-dione
CID 9855531
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
5-Methylxanthine
CID 129720323
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
9-Tetrahydro-purin-6-one
CID 146977723
1,5-Dimethylxanthine
CID 150760661
(4R,5R)-3,4,5,7-tetrahydropurine-2,6-dione
CID 3086084

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4,5-dihydro-3H-purine-2,6-dione?
The IUPAC name of 7-methyl-4,5-dihydro-3H-purine-2,6-dione (CID 71304053) is 7-methyl-4,5-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 7-methyl-4,5-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 7-methyl-4,5-dihydro-3H-purine-2,6-dione is CN1C=NC2NC(=O)NC(=O)C21.
What is the InChIKey of 7-methyl-4,5-dihydro-3H-purine-2,6-dione?
The InChIKey is RVNBZBLNDMYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2-4H,1H3,(H2,8,9,11,12).
What are the key properties of 7-methyl-4,5-dihydro-3H-purine-2,6-dione?
7-methyl-4,5-dihydro-3H-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 7-methyl-4,5-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 71304053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).