2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid

C9H10N2O5 — CID 166546408

IUPAC2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
SMILESCOC(=O)c1nc(C)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C9H10N2O5/c1-4-10-7(9(15)16-2)5(3-6(12)13)8(14)11-4/h3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyXTKWHKGKXCIBHI-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.51
Rot. Bonds3

About 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid

2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid (PubChem CID 166546408) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
PubChem CID166546408
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
SMILESCOC(=O)c1nc(C)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C9H10N2O5/c1-4-10-7(9(15)16-2)5(3-6(12)13)8(14)11-4/h3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyXTKWHKGKXCIBHI-UHFFFAOYSA-N
XLogP-0.51
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid (CID 166546408) is 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid is COC(=O)c1nc(C)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is XTKWHKGKXCIBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-4-10-7(9(15)16-2)5(3-6(12)13)8(14)11-4/h3H2,1-2H3,(H,12,13)(H,10,11,14).
What are the key properties of 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 226.19 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 166546408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).