ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate

C10H11N3O3 — CID 741184

IUPACethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(=O)c(C#N)c1C
InChIInChI=1S/C10H11N3O3/c1-3-16-9(14)5-13-6-12-10(15)8(4-11)7(13)2/h6H,3,5H2,1-2H3
InChIKeyQHDYAYBKQJPNDE-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.01
Rot. Bonds3

About ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate

ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate (PubChem CID 741184) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate
PubChem CID741184
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Nameethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(=O)c(C#N)c1C
InChIInChI=1S/C10H11N3O3/c1-3-16-9(14)5-13-6-12-10(15)8(4-11)7(13)2/h6H,3,5H2,1-2H3
InChIKeyQHDYAYBKQJPNDE-UHFFFAOYSA-N
XLogP-0.01
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate (CID 741184) is ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate is CCOC(=O)Cn1cnc(=O)c(C#N)c1C.
What is the InChIKey of ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate?
The InChIKey is QHDYAYBKQJPNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-3-16-9(14)5-13-6-12-10(15)8(4-11)7(13)2/h6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate?
ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate has a molecular weight of 221.22 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-6-methyl-4-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 741184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).