4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile

C10H13N3O2 — CID 11644140

IUPAC4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile
SMILESCCOc1nccc(=O)n1CCCC#N
InChIInChI=1S/C10H13N3O2/c1-2-15-10-12-7-5-9(14)13(10)8-4-3-6-11/h5,7H,2-4,8H2,1H3
InChIKeyYOHUIOZXHRWTSI-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.95
Rot. Bonds5

About 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile

4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 11644140) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID11644140
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile
SMILESCCOc1nccc(=O)n1CCCC#N
InChIInChI=1S/C10H13N3O2/c1-2-15-10-12-7-5-9(14)13(10)8-4-3-6-11/h5,7H,2-4,8H2,1H3
InChIKeyYOHUIOZXHRWTSI-UHFFFAOYSA-N
XLogP0.95
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile (CID 11644140) is 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile is CCOc1nccc(=O)n1CCCC#N.
What is the InChIKey of 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is YOHUIOZXHRWTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-2-15-10-12-7-5-9(14)13(10)8-4-3-6-11/h5,7H,2-4,8H2,1H3.
What are the key properties of 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile?
4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 207.23 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 11644140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).