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

C9H8ClN3O2 — CID 567028

IUPACethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate
SMILESCCOC(=O)C(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
InChIKeyKUOXAUNPGJJKSV-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.30
Rot. Bonds3

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

ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate (PubChem CID 567028) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.63 g/mol. Its IUPAC name is ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate
PubChem CID567028
Molecular FormulaC9H8ClN3O2
Molecular Weight225.63 g/mol
Exact Mass225.03
IUPAC Nameethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate
SMILESCCOC(=O)C(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
InChIKeyKUOXAUNPGJJKSV-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate (CID 567028) is ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate is CCOC(=O)C(C#N)c1cc(Cl)ncn1.
What is the InChIKey of ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate?
The InChIKey is KUOXAUNPGJJKSV-UHFFFAOYSA-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.
What are the key properties of ethyl 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate?
ethyl 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 2-(6-chloropyrimidin-4-yl)-2-cyanoacetate is sourced from PubChem (CID 567028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).