6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid

C9H12N2O4 — CID 62021111

IUPAC6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid
SMILESCCCOCc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O4/c1-2-3-15-5-7-10-4-6(9(13)14)8(12)11-7/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyPVEAGYVCNPZFNK-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.39
Rot. Bonds5

About 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid

6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 62021111) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID62021111
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid
SMILESCCCOCc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O4/c1-2-3-15-5-7-10-4-6(9(13)14)8(12)11-7/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyPVEAGYVCNPZFNK-UHFFFAOYSA-N
XLogP0.39
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid (CID 62021111) is 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid is CCCOCc1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PVEAGYVCNPZFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-3-15-5-7-10-4-6(9(13)14)8(12)11-7/h4H,2-3,5H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62021111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).