2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile

C16H17N3O2 — CID 63769357

IUPAC2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile
SMILESCc1cc(=O)n(CCOc2ccc(CC#N)cc2)c(C)n1
InChIInChI=1S/C16H17N3O2/c1-12-11-16(20)19(13(2)18-12)9-10-21-15-5-3-14(4-6-15)7-8-17/h3-6,11H,7,9-10H2,1-2H3
InChIKeyYSPOKZZSCPIBKS-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.01
Rot. Bonds5

About 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile

2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile (PubChem CID 63769357) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile
PubChem CID63769357
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile
SMILESCc1cc(=O)n(CCOc2ccc(CC#N)cc2)c(C)n1
InChIInChI=1S/C16H17N3O2/c1-12-11-16(20)19(13(2)18-12)9-10-21-15-5-3-14(4-6-15)7-8-17/h3-6,11H,7,9-10H2,1-2H3
InChIKeyYSPOKZZSCPIBKS-UHFFFAOYSA-N
XLogP2.01
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile (CID 63769357) is 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile is Cc1cc(=O)n(CCOc2ccc(CC#N)cc2)c(C)n1.
What is the InChIKey of 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile?
The InChIKey is YSPOKZZSCPIBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-11-16(20)19(13(2)18-12)9-10-21-15-5-3-14(4-6-15)7-8-17/h3-6,11H,7,9-10H2,1-2H3.
What are the key properties of 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile?
2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 63769357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).