3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile

C21H20N4O2 — CID 11660493

IUPAC3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(CCNc2cc(-c3cccc(C#N)c3)nc(OC)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-26-18-8-6-15(7-9-18)10-11-23-20-13-19(24-21(25-20)27-2)17-5-3-4-16(12-17)14-22/h3-9,12-13H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyJZMCQJRAHDQRKE-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.69
Rot. Bonds7

About 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile

3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 11660493) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile
PubChem CID11660493
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(CCNc2cc(-c3cccc(C#N)c3)nc(OC)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-26-18-8-6-15(7-9-18)10-11-23-20-13-19(24-21(25-20)27-2)17-5-3-4-16(12-17)14-22/h3-9,12-13H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyJZMCQJRAHDQRKE-UHFFFAOYSA-N
XLogP3.69
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile (CID 11660493) is 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile is COc1ccc(CCNc2cc(-c3cccc(C#N)c3)nc(OC)n2)cc1.
What is the InChIKey of 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is JZMCQJRAHDQRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-26-18-8-6-15(7-9-18)10-11-23-20-13-19(24-21(25-20)27-2)17-5-3-4-16(12-17)14-22/h3-9,12-13H,10-11H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile?
3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 360.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 11660493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).