3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

C9H12N2O4 — CID 79366215

IUPAC3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCOc1nc(C)cc(=O)n1CCC(=O)O
InChIInChI=1S/C9H12N2O4/c1-6-5-7(12)11(4-3-8(13)14)9(10-6)15-2/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyPTUDEKLLQNRWOO-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.04
Rot. Bonds4

About 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 79366215) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID79366215
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCOc1nc(C)cc(=O)n1CCC(=O)O
InChIInChI=1S/C9H12N2O4/c1-6-5-7(12)11(4-3-8(13)14)9(10-6)15-2/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyPTUDEKLLQNRWOO-UHFFFAOYSA-N
XLogP0.04
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 79366215) is 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is COc1nc(C)cc(=O)n1CCC(=O)O.
What is the InChIKey of 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is PTUDEKLLQNRWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-5-7(12)11(4-3-8(13)14)9(10-6)15-2/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 212.21 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 79366215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).