2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid

C9H12N2O3 — CID 16783736

IUPAC2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
SMILESCc1cc(C)n(C(C)C(=O)O)c(=O)n1
InChIInChI=1S/C9H12N2O3/c1-5-4-6(2)11(9(14)10-5)7(3)8(12)13/h4,7H,1-3H3,(H,12,13)
InChIKeyQUEUCTPVSXQUPM-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.51
Rot. Bonds2

About 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid

2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid (PubChem CID 16783736) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
PubChem CID16783736
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
SMILESCc1cc(C)n(C(C)C(=O)O)c(=O)n1
InChIInChI=1S/C9H12N2O3/c1-5-4-6(2)11(9(14)10-5)7(3)8(12)13/h4,7H,1-3H3,(H,12,13)
InChIKeyQUEUCTPVSXQUPM-UHFFFAOYSA-N
XLogP0.51
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid (CID 16783736) is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid is Cc1cc(C)n(C(C)C(=O)O)c(=O)n1.
What is the InChIKey of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is QUEUCTPVSXQUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5-4-6(2)11(9(14)10-5)7(3)8(12)13/h4,7H,1-3H3,(H,12,13).
What are the key properties of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 16783736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).