3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride

C9H13ClN2O3 — CID 71756564

IUPAC3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)O.Cl
InChIInChI=1S/C9H12N2O3.ClH/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5;/h3-4H2,1-2H3,(H,12,13)(H,10,11,14);1H
InChIKeyJDJJNJARYBJUBU-UHFFFAOYSA-N
MW232.67 g/mol
LogP0.83
Rot. Bonds3

About 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride

3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride (PubChem CID 71756564) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride
PubChem CID71756564
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)O.Cl
InChIInChI=1S/C9H12N2O3.ClH/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5;/h3-4H2,1-2H3,(H,12,13)(H,10,11,14);1H
InChIKeyJDJJNJARYBJUBU-UHFFFAOYSA-N
XLogP0.83
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride (CID 71756564) is 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride is Cc1nc(=O)[nH]c(C)c1CCC(=O)O.Cl.
What is the InChIKey of 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride?
The InChIKey is JDJJNJARYBJUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.ClH/c1-5-7(3-4-8(12)13)6(2)11-9(14)10-5;/h3-4H2,1-2H3,(H,12,13)(H,10,11,14);1H.
What are the key properties of 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride?
3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride has a molecular weight of 232.67 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 71756564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).