ethyl 3-(2-oxopyrimidin-1-yl)propanoate

C9H12N2O3 — CID 43365425

IUPACethyl 3-(2-oxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1cccnc1=O
InChIInChI=1S/C9H12N2O3/c1-2-14-8(12)4-7-11-6-3-5-10-9(11)13/h3,5-6H,2,4,7H2,1H3
InChIKeyDFURVGWSAVGYSD-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.20
Rot. Bonds4

About ethyl 3-(2-oxopyrimidin-1-yl)propanoate

ethyl 3-(2-oxopyrimidin-1-yl)propanoate (PubChem CID 43365425) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 3-(2-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-oxopyrimidin-1-yl)propanoate
PubChem CID43365425
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 3-(2-oxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1cccnc1=O
InChIInChI=1S/C9H12N2O3/c1-2-14-8(12)4-7-11-6-3-5-10-9(11)13/h3,5-6H,2,4,7H2,1H3
InChIKeyDFURVGWSAVGYSD-UHFFFAOYSA-N
XLogP0.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-oxopyrimidin-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-oxopyrimidin-1-yl)propanoate (CID 43365425) is ethyl 3-(2-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-oxopyrimidin-1-yl)propanoate is CCOC(=O)CCn1cccnc1=O.
What is the InChIKey of ethyl 3-(2-oxopyrimidin-1-yl)propanoate?
The InChIKey is DFURVGWSAVGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-14-8(12)4-7-11-6-3-5-10-9(11)13/h3,5-6H,2,4,7H2,1H3.
What are the key properties of ethyl 3-(2-oxopyrimidin-1-yl)propanoate?
ethyl 3-(2-oxopyrimidin-1-yl)propanoate has a molecular weight of 196.21 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 43365425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).