3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid

C9H12N2O4 — CID 105465757

IUPAC3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid
SMILESCOc1cc(=O)[nH]c(CC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-5(9(13)14)3-6-10-7(12)4-8(11-6)15-2/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyUCPAPDDBHDCLGZ-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.04
Rot. Bonds4

About 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid

3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid (PubChem CID 105465757) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid
PubChem CID105465757
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid
SMILESCOc1cc(=O)[nH]c(CC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-5(9(13)14)3-6-10-7(12)4-8(11-6)15-2/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyUCPAPDDBHDCLGZ-UHFFFAOYSA-N
XLogP0.04
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid (CID 105465757) is 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid is COc1cc(=O)[nH]c(CC(C)C(=O)O)n1.
What is the InChIKey of 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid?
The InChIKey is UCPAPDDBHDCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(9(13)14)3-6-10-7(12)4-8(11-6)15-2/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid?
3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 105465757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).