2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile

C22H22N4O2 — CID 70977211

IUPAC2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
SMILESCOc1cccc(-c2cc(NC(C)c3cccc(OCC#N)c3)nc(C)n2)c1
InChIInChI=1S/C22H22N4O2/c1-15(17-6-4-9-20(12-17)28-11-10-23)24-22-14-21(25-16(2)26-22)18-7-5-8-19(13-18)27-3/h4-9,12-15H,11H2,1-3H3,(H,24,25,26)
InChIKeyCNOQJJSLKFQRIY-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.54
Rot. Bonds7

About 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile

2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile (PubChem CID 70977211) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
PubChem CID70977211
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
SMILESCOc1cccc(-c2cc(NC(C)c3cccc(OCC#N)c3)nc(C)n2)c1
InChIInChI=1S/C22H22N4O2/c1-15(17-6-4-9-20(12-17)28-11-10-23)24-22-14-21(25-16(2)26-22)18-7-5-8-19(13-18)27-3/h4-9,12-15H,11H2,1-3H3,(H,24,25,26)
InChIKeyCNOQJJSLKFQRIY-UHFFFAOYSA-N
XLogP4.54
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile (CID 70977211) is 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile is COc1cccc(-c2cc(NC(C)c3cccc(OCC#N)c3)nc(C)n2)c1.
What is the InChIKey of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
The InChIKey is CNOQJJSLKFQRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15(17-6-4-9-20(12-17)28-11-10-23)24-22-14-21(25-16(2)26-22)18-7-5-8-19(13-18)27-3/h4-9,12-15H,11H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile?
2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile has a molecular weight of 374.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 70977211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).