3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile

C15H15N3O3 — CID 79369826

IUPAC3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESCOc1nc(C)cc(=O)n1CCOc1cccc(C#N)c1
InChIInChI=1S/C15H15N3O3/c1-11-8-14(19)18(15(17-11)20-2)6-7-21-13-5-3-4-12(9-13)10-16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyIJGWUDAABRRSSE-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.51
Rot. Bonds5

About 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile

3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile (PubChem CID 79369826) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
PubChem CID79369826
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESCOc1nc(C)cc(=O)n1CCOc1cccc(C#N)c1
InChIInChI=1S/C15H15N3O3/c1-11-8-14(19)18(15(17-11)20-2)6-7-21-13-5-3-4-12(9-13)10-16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyIJGWUDAABRRSSE-UHFFFAOYSA-N
XLogP1.51
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile (CID 79369826) is 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile is COc1nc(C)cc(=O)n1CCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The InChIKey is IJGWUDAABRRSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-11-8-14(19)18(15(17-11)20-2)6-7-21-13-5-3-4-12(9-13)10-16/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile has a molecular weight of 285.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 79369826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).