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

C8H12N4O2 — CID 137418846

IUPAC3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione
SMILESCC(C)N1C(=O)NC(=O)C2NC=NC21
InChIInChI=1S/C8H12N4O2/c1-4(2)12-6-5(9-3-10-6)7(13)11-8(12)14/h3-6H,1-2H3,(H,9,10)(H,11,13,14)
InChIKeyJERCYODQCTXHBB-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.73
Rot. Bonds1

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

3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 137418846) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID137418846
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione
SMILESCC(C)N1C(=O)NC(=O)C2NC=NC21
InChIInChI=1S/C8H12N4O2/c1-4(2)12-6-5(9-3-10-6)7(13)11-8(12)14/h3-6H,1-2H3,(H,9,10)(H,11,13,14)
InChIKeyJERCYODQCTXHBB-UHFFFAOYSA-N
XLogP-0.73
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione (CID 137418846) is 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione is CC(C)N1C(=O)NC(=O)C2NC=NC21.
What is the InChIKey of 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is JERCYODQCTXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-4(2)12-6-5(9-3-10-6)7(13)11-8(12)14/h3-6H,1-2H3,(H,9,10)(H,11,13,14).
What are the key properties of 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione?
3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 196.21 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 137418846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).