3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid

C9H12N2O4 — CID 2748596

IUPAC3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid
SMILESCn1cc(CCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C9H12N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyXYJRQHMQDZUDPF-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.90
Rot. Bonds3

About 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid

3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid (PubChem CID 2748596) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid
PubChem CID2748596
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid
SMILESCn1cc(CCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C9H12N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyXYJRQHMQDZUDPF-UHFFFAOYSA-N
XLogP-0.90
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid (CID 2748596) is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid is Cn1cc(CCC(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid?
The InChIKey is XYJRQHMQDZUDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid?
3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 2748596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).