ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate

C9H11ClN2O4 — CID 165341714

IUPACethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate
SMILESCCOC(=O)C(C)c1[nH]c(=O)[nH]c(=O)c1Cl
InChIInChI=1S/C9H11ClN2O4/c1-3-16-8(14)4(2)6-5(10)7(13)12-9(15)11-6/h4H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeyOJGAMESPQKFOMA-UHFFFAOYSA-N
MW246.65 g/mol
LogP0.38
Rot. Bonds3

About ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate

ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate (PubChem CID 165341714) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate
PubChem CID165341714
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Nameethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate
SMILESCCOC(=O)C(C)c1[nH]c(=O)[nH]c(=O)c1Cl
InChIInChI=1S/C9H11ClN2O4/c1-3-16-8(14)4(2)6-5(10)7(13)12-9(15)11-6/h4H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeyOJGAMESPQKFOMA-UHFFFAOYSA-N
XLogP0.38
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 2-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetate
CID 45093301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate?
The IUPAC name of ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate (CID 165341714) is ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate.
What is the SMILES notation for ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate?
The canonical SMILES for ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate is CCOC(=O)C(C)c1[nH]c(=O)[nH]c(=O)c1Cl.
What is the InChIKey of ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate?
The InChIKey is OJGAMESPQKFOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4/c1-3-16-8(14)4(2)6-5(10)7(13)12-9(15)11-6/h4H,3H2,1-2H3,(H2,11,12,13,15).
What are the key properties of ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate?
ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate has a molecular weight of 246.65 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2,4-dioxo-1H-pyrimidin-6-yl)propanoate is sourced from PubChem (CID 165341714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).