1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione

C10H14N4O3 — CID 129289588

IUPAC1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5,7-8H,4H2,1-3H3
InChIKeyBJXXTISHAICYCE-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.86
Rot. Bonds2

About 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione

1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 129289588) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
PubChem CID129289588
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CN1C=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5,7-8H,4H2,1-3H3
InChIKeyBJXXTISHAICYCE-UHFFFAOYSA-N
XLogP-0.86
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione (CID 129289588) is 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione is CC(=O)CN1C=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is BJXXTISHAICYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5,7-8H,4H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 238.25 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 129289588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).