2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile

C14H12ClN3O — CID 80663555

IUPAC2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile
SMILESCc1cc(Cl)nc(COc2ccc(CC#N)cc2)n1
InChIInChI=1S/C14H12ClN3O/c1-10-8-13(15)18-14(17-10)9-19-12-4-2-11(3-5-12)6-7-16/h2-5,8H,6,9H2,1H3
InChIKeyJJSCSKKGHRECDT-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.08
Rot. Bonds4

About 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile

2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile (PubChem CID 80663555) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile
PubChem CID80663555
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile
SMILESCc1cc(Cl)nc(COc2ccc(CC#N)cc2)n1
InChIInChI=1S/C14H12ClN3O/c1-10-8-13(15)18-14(17-10)9-19-12-4-2-11(3-5-12)6-7-16/h2-5,8H,6,9H2,1H3
InChIKeyJJSCSKKGHRECDT-UHFFFAOYSA-N
XLogP3.08
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile (CID 80663555) is 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile is Cc1cc(Cl)nc(COc2ccc(CC#N)cc2)n1.
What is the InChIKey of 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile?
The InChIKey is JJSCSKKGHRECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-10-8-13(15)18-14(17-10)9-19-12-4-2-11(3-5-12)6-7-16/h2-5,8H,6,9H2,1H3.
What are the key properties of 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile?
2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile is sourced from PubChem (CID 80663555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).