3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile

C15H15N3O2 — CID 63768840

IUPAC3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESCc1cc(=O)n(CCOc2cccc(C#N)c2)c(C)n1
InChIInChI=1S/C15H15N3O2/c1-11-8-15(19)18(12(2)17-11)6-7-20-14-5-3-4-13(9-14)10-16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyHQKBONRYRGVPIR-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.81
Rot. Bonds4

About 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile

3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile (PubChem CID 63768840) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
PubChem CID63768840
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESCc1cc(=O)n(CCOc2cccc(C#N)c2)c(C)n1
InChIInChI=1S/C15H15N3O2/c1-11-8-15(19)18(12(2)17-11)6-7-20-14-5-3-4-13(9-14)10-16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyHQKBONRYRGVPIR-UHFFFAOYSA-N
XLogP1.81
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile (CID 63768840) is 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile is Cc1cc(=O)n(CCOc2cccc(C#N)c2)c(C)n1.
What is the InChIKey of 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
The InChIKey is HQKBONRYRGVPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-8-15(19)18(12(2)17-11)6-7-20-14-5-3-4-13(9-14)10-16/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile?
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 63768840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).