5H-pyrimidin-1-ium-2,4-dione

C4H5N2O2+ — CID 173005001

IUPAC5H-pyrimidin-1-ium-2,4-dione
SMILESO=C1CC=[NH+]C(=O)N1
InChIInChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h2H,1H2,(H,6,7,8)/p+1
InChIKeySGLPRIIINMCHCW-UHFFFAOYSA-O
MW113.10 g/mol
LogP-2.22
Rot. Bonds

About 5H-pyrimidin-1-ium-2,4-dione

5H-pyrimidin-1-ium-2,4-dione (PubChem CID 173005001) has the molecular formula C4H5N2O2+ and a molecular weight of 113.10 g/mol. Its IUPAC name is 5H-pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name5H-pyrimidin-1-ium-2,4-dione
PubChem CID173005001
Molecular FormulaC4H5N2O2+
Molecular Weight113.10 g/mol
Exact Mass113.03
IUPAC Name5H-pyrimidin-1-ium-2,4-dione
SMILESO=C1CC=[NH+]C(=O)N1
InChIInChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h2H,1H2,(H,6,7,8)/p+1
InChIKeySGLPRIIINMCHCW-UHFFFAOYSA-O
XLogP-2.22
TPSA60.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.10
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5H-pyrimidin-1-ium-2,4-dione?
The IUPAC name of 5H-pyrimidin-1-ium-2,4-dione (CID 173005001) is 5H-pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 5H-pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 5H-pyrimidin-1-ium-2,4-dione is O=C1CC=[NH+]C(=O)N1.
What is the InChIKey of 5H-pyrimidin-1-ium-2,4-dione?
The InChIKey is SGLPRIIINMCHCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h2H,1H2,(H,6,7,8)/p+1.
What are the key properties of 5H-pyrimidin-1-ium-2,4-dione?
5H-pyrimidin-1-ium-2,4-dione has a molecular weight of 113.10 g/mol, XLogP of -2.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 173005001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).