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

C9H12N2O3 — CID 18801927

IUPAC3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)O
InChIInChI=1S/C9H12N2O3/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)
InChIKeyONPLCUHLIAMYCI-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.40
Rot. Bonds3

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

3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 18801927) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
PubChem CID18801927
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)O
InChIInChI=1S/C9H12N2O3/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)
InChIKeyONPLCUHLIAMYCI-UHFFFAOYSA-N
XLogP0.40
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.40
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?
The IUPAC name of 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid (CID 18801927) is 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid is Cc1nc(=O)[nH]c(C)c1CCC(=O)O.
What is the InChIKey of 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is ONPLCUHLIAMYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/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).
What are the key properties of 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid?
3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.40, 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 is sourced from PubChem (CID 18801927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).