3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile

C22H20N4O — CID 73336049

IUPAC3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile
SMILESCc1ncc(-c2cc(OCc3cccc(C#N)c3)nc3c2CCCC3)cn1
InChIInChI=1S/C22H20N4O/c1-15-24-12-18(13-25-15)20-10-22(26-21-8-3-2-7-19(20)21)27-14-17-6-4-5-16(9-17)11-23/h4-6,9-10,12-13H,2-3,7-8,14H2,1H3
InChIKeyGGHOSQUMALEFDC-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.18
Rot. Bonds4

About 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile

3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile (PubChem CID 73336049) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile
PubChem CID73336049
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile
SMILESCc1ncc(-c2cc(OCc3cccc(C#N)c3)nc3c2CCCC3)cn1
InChIInChI=1S/C22H20N4O/c1-15-24-12-18(13-25-15)20-10-22(26-21-8-3-2-7-19(20)21)27-14-17-6-4-5-16(9-17)11-23/h4-6,9-10,12-13H,2-3,7-8,14H2,1H3
InChIKeyGGHOSQUMALEFDC-UHFFFAOYSA-N
XLogP4.18
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile (CID 73336049) is 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile is Cc1ncc(-c2cc(OCc3cccc(C#N)c3)nc3c2CCCC3)cn1.
What is the InChIKey of 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile?
The InChIKey is GGHOSQUMALEFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-24-12-18(13-25-15)20-10-22(26-21-8-3-2-7-19(20)21)27-14-17-6-4-5-16(9-17)11-23/h4-6,9-10,12-13H,2-3,7-8,14H2,1H3.
What are the key properties of 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile?
3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile has a molecular weight of 356.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpyrimidin-5-yl)-5,6,7,8-tetrahydroquinolin-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 73336049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).