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

C10H14N2O4 — CID 136716233

IUPAC4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid
SMILESCCCOCc1nc(C)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-3-4-16-5-7-11-6(2)8(10(14)15)9(13)12-7/h3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyITJRKPWBVKJRHM-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.70
Rot. Bonds5

About 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid

4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 136716233) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID136716233
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid
SMILESCCCOCc1nc(C)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-3-4-16-5-7-11-6(2)8(10(14)15)9(13)12-7/h3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyITJRKPWBVKJRHM-UHFFFAOYSA-N
XLogP0.70
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.70
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 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid (CID 136716233) is 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid is CCCOCc1nc(C)c(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ITJRKPWBVKJRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-4-16-5-7-11-6(2)8(10(14)15)9(13)12-7/h3-5H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid?
4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136716233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).