ethyl 3-(6-oxopyrimidin-1-yl)propanoate

C9H12N2O3 — CID 63770580

IUPACethyl 3-(6-oxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1cnccc1=O
InChIInChI=1S/C9H12N2O3/c1-2-14-9(13)4-6-11-7-10-5-3-8(11)12/h3,5,7H,2,4,6H2,1H3
InChIKeyHQUCCKCNUBUJCV-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.20
Rot. Bonds4

About ethyl 3-(6-oxopyrimidin-1-yl)propanoate

ethyl 3-(6-oxopyrimidin-1-yl)propanoate (PubChem CID 63770580) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 3-(6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-oxopyrimidin-1-yl)propanoate
PubChem CID63770580
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 3-(6-oxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1cnccc1=O
InChIInChI=1S/C9H12N2O3/c1-2-14-9(13)4-6-11-7-10-5-3-8(11)12/h3,5,7H,2,4,6H2,1H3
InChIKeyHQUCCKCNUBUJCV-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-(6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of ethyl 3-(6-oxopyrimidin-1-yl)propanoate (CID 63770580) is ethyl 3-(6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(6-oxopyrimidin-1-yl)propanoate is CCOC(=O)CCn1cnccc1=O.
What is the InChIKey of ethyl 3-(6-oxopyrimidin-1-yl)propanoate?
The InChIKey is HQUCCKCNUBUJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-14-9(13)4-6-11-7-10-5-3-8(11)12/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 3-(6-oxopyrimidin-1-yl)propanoate?
ethyl 3-(6-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-(6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 63770580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).