2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile

C8H9N3O2 — CID 91622878

IUPAC2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile
SMILESCCOc1nc(=O)ccn1CC#N
InChIInChI=1S/C8H9N3O2/c1-2-13-8-10-7(12)3-5-11(8)6-4-9/h3,5H,2,6H2,1H3
InChIKeyMFSQQFNOSCDTPH-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.17
Rot. Bonds3

About 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile

2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile (PubChem CID 91622878) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile
PubChem CID91622878
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile
SMILESCCOc1nc(=O)ccn1CC#N
InChIInChI=1S/C8H9N3O2/c1-2-13-8-10-7(12)3-5-11(8)6-4-9/h3,5H,2,6H2,1H3
InChIKeyMFSQQFNOSCDTPH-UHFFFAOYSA-N
XLogP0.17
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-1-methylpyrimidin-4-one
CID 91621021
2-[4-(difluoromethyl)-3-fluoro-2-oxo-1-pyridinyl]acetonitrile
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2-(3-methyl-2-oxopyrazin-1-yl)acetonitrile
CID 130571123
N-[1-(cyanomethyl)pyrazol-3-yl]-4-ethoxybenzenesulfonamide
CID 110281530
2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)acetonitrile
CID 130744039
2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetonitrile
CID 80581156
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
CID 82143749
3-(3-ethoxy-2-oxo-1-pyridinyl)propanenitrile
CID 82143490
2-ethoxy-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-4-one
CID 123221779
2-ethoxy-1,5-dimethylpyrimidin-4-one
CID 23516181
2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile
CID 10877537
2-(8-methyl-4-oxoquinolin-1-yl)acetonitrile
CID 43839865

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile (CID 91622878) is 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile is CCOc1nc(=O)ccn1CC#N.
What is the InChIKey of 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile?
The InChIKey is MFSQQFNOSCDTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-13-8-10-7(12)3-5-11(8)6-4-9/h3,5H,2,6H2,1H3.
What are the key properties of 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile?
2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile has a molecular weight of 179.18 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-4-oxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 91622878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).