2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid

C10H11ClN2O4 — CID 87510487

IUPAC2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1cc(Cl)nc(C)n1
InChIInChI=1S/C10H11ClN2O4/c1-3-17-10(16)8(9(14)15)6-4-7(11)13-5(2)12-6/h4,8H,3H2,1-2H3,(H,14,15)
InChIKeySAEZMXMIHJKRLC-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.17
Rot. Bonds4

About 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid

2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid (PubChem CID 87510487) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid
PubChem CID87510487
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1cc(Cl)nc(C)n1
InChIInChI=1S/C10H11ClN2O4/c1-3-17-10(16)8(9(14)15)6-4-7(11)13-5(2)12-6/h4,8H,3H2,1-2H3,(H,14,15)
InChIKeySAEZMXMIHJKRLC-UHFFFAOYSA-N
XLogP1.17
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid (CID 87510487) is 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)c1cc(Cl)nc(C)n1.
What is the InChIKey of 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid?
The InChIKey is SAEZMXMIHJKRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-3-17-10(16)8(9(14)15)6-4-7(11)13-5(2)12-6/h4,8H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid?
2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid has a molecular weight of 258.66 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylpyrimidin-4-yl)-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 87510487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).