(Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile

C22H14N4 — CID 94469004

IUPAC(Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cnc(-c2ccccc2)nc1)c1ccc2ccccc2n1
InChIInChI=1S/C22H14N4/c23-13-19(21-11-10-17-6-4-5-9-20(17)26-21)12-16-14-24-22(25-15-16)18-7-2-1-3-8-18/h1-12,14-15H/b19-12+
InChIKeyMHJKAKRJVIEAAJ-XDHOZWIPSA-N
MW334.38 g/mol
LogP4.76
Rot. Bonds3

About (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile

(Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile (PubChem CID 94469004) has the molecular formula C22H14N4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile
PubChem CID94469004
Molecular FormulaC22H14N4
Molecular Weight334.38 g/mol
Exact Mass334.12
IUPAC Name(Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cnc(-c2ccccc2)nc1)c1ccc2ccccc2n1
InChIInChI=1S/C22H14N4/c23-13-19(21-11-10-17-6-4-5-9-20(17)26-21)12-16-14-24-22(25-15-16)18-7-2-1-3-8-18/h1-12,14-15H/b19-12+
InChIKeyMHJKAKRJVIEAAJ-XDHOZWIPSA-N
XLogP4.76
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile (CID 94469004) is (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile is N#C/C(=C\c1cnc(-c2ccccc2)nc1)c1ccc2ccccc2n1.
What is the InChIKey of (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile?
The InChIKey is MHJKAKRJVIEAAJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H14N4/c23-13-19(21-11-10-17-6-4-5-9-20(17)26-21)12-16-14-24-22(25-15-16)18-7-2-1-3-8-18/h1-12,14-15H/b19-12+.
What are the key properties of (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile?
(Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile has a molecular weight of 334.38 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-phenylpyrimidin-5-yl)-2-quinolin-2-ylprop-2-enenitrile is sourced from PubChem (CID 94469004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).