1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid

C5H6N2O3 — CID 88925554

IUPAC1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid
SMILESO=C(O)C1=CC[NH+]([O-])C=N1
InChIInChI=1S/C5H6N2O3/c8-5(9)4-1-2-7(10)3-6-4/h1,3,7H,2H2,(H,8,9)
InChIKeyDTSVQXYXVFIBIL-UHFFFAOYSA-N
MW142.11 g/mol
LogP-1.62
Rot. Bonds1

About 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid

1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid (PubChem CID 88925554) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid
PubChem CID88925554
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid
SMILESO=C(O)C1=CC[NH+]([O-])C=N1
InChIInChI=1S/C5H6N2O3/c8-5(9)4-1-2-7(10)3-6-4/h1,3,7H,2H2,(H,8,9)
InChIKeyDTSVQXYXVFIBIL-UHFFFAOYSA-N
XLogP-1.62
TPSA77.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid (CID 88925554) is 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid is O=C(O)C1=CC[NH+]([O-])C=N1.
What is the InChIKey of 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid?
The InChIKey is DTSVQXYXVFIBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c8-5(9)4-1-2-7(10)3-6-4/h1,3,7H,2H2,(H,8,9).
What are the key properties of 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid?
1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid has a molecular weight of 142.11 g/mol, XLogP of -1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1,6-dihydropyrimidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 88925554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).