ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate

C9H8ClN3O2 — CID 7299979

IUPACethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)c1cc(Cl)ncn1
InChIInChI=1S/C9H8ClN3O2/c1-2-15-9(14)6(4-11)7-3-8(10)13-5-12-7/h3,5-6H,2H2,1H3/t6-/m0/s1
InChIKeyKUOXAUNPGJJKSV-LURJTMIESA-N
MW225.63 g/mol
LogP1.30
Rot. Bonds3

About ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate

ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate (PubChem CID 7299979) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.63 g/mol. Its IUPAC name is ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate
PubChem CID7299979
Molecular FormulaC9H8ClN3O2
Molecular Weight225.63 g/mol
Exact Mass225.03
IUPAC Nameethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)c1cc(Cl)ncn1
InChIInChI=1S/C9H8ClN3O2/c1-2-15-9(14)6(4-11)7-3-8(10)13-5-12-7/h3,5-6H,2H2,1H3/t6-/m0/s1
InChIKeyKUOXAUNPGJJKSV-LURJTMIESA-N
XLogP1.30
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate?
The IUPAC name of ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate (CID 7299979) is ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate.
What is the SMILES notation for ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate?
The canonical SMILES for ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate is CCOC(=O)[C@@H](C#N)c1cc(Cl)ncn1.
What is the InChIKey of ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate?
The InChIKey is KUOXAUNPGJJKSV-LURJTMIESA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6(4-11)7-3-8(10)13-5-12-7/h3,5-6H,2H2,1H3/t6-/m0/s1.
What are the key properties of ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate?
ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate has a molecular weight of 225.63 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(6-chloropyrimidin-4-yl)-2-cyanoacetate is sourced from PubChem (CID 7299979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).