2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C9H12N2O4 — CID 65092361

IUPAC2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOCCCc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O4/c1-15-4-2-3-7-10-5-6(9(13)14)8(12)11-7/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyBNUAEPWOFJGNOS-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.05
Rot. Bonds5

About 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 65092361) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID65092361
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOCCCc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O4/c1-15-4-2-3-7-10-5-6(9(13)14)8(12)11-7/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyBNUAEPWOFJGNOS-UHFFFAOYSA-N
XLogP0.05
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 ≤ 50.05
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 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 65092361) is 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is COCCCc1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is BNUAEPWOFJGNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-15-4-2-3-7-10-5-6(9(13)14)8(12)11-7/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 65092361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).