4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile

C43H36N6O2 — CID 162048919

IUPAC4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
SMILESCC=CCOc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1.CCC=CCOc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C22H19N3O.C21H17N3O/c1-2-3-4-13-26-21-11-9-18(10-12-21)20-15-24-22(25-16-20)19-7-5-17(14-23)6-8-19;1-2-3-12-25-20-10-8-17(9-11-20)19-14-23-21(24-15-19)18-6-4-16(13-22)5-7-18/h3-12,15-16H,2,13H2,1H3;2-11,14-15H,12H2,1H3
InChIKeyYYHCTGLGDSGIEJ-UHFFFAOYSA-N
MW668.80 g/mol
LogP9.66
Rot. Bonds11

About 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile

4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile (PubChem CID 162048919) has the molecular formula C43H36N6O2 and a molecular weight of 668.80 g/mol. Its IUPAC name is 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
PubChem CID162048919
Molecular FormulaC43H36N6O2
Molecular Weight668.80 g/mol
Exact Mass668.29
IUPAC Name4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
SMILESCC=CCOc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1.CCC=CCOc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C22H19N3O.C21H17N3O/c1-2-3-4-13-26-21-11-9-18(10-12-21)20-15-24-22(25-16-20)19-7-5-17(14-23)6-8-19;1-2-3-12-25-20-10-8-17(9-11-20)19-14-23-21(24-15-19)18-6-4-16(13-22)5-7-18/h3-12,15-16H,2,13H2,1H3;2-11,14-15H,12H2,1H3
InChIKeyYYHCTGLGDSGIEJ-UHFFFAOYSA-N
XLogP9.66
TPSA117.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile
CID 70153711
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
5-[4-[(E)-but-2-enoxy]phenyl]pyridine-2-carbonitrile
CID 70153443
4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
CID 70153530
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
4-(4-hex-2-enoxyphenyl)benzonitrile
CID 54202434
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
CID 70371955
6-but-2-enoxypyridine-3-carbonitrile
CID 76938235
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile (CID 162048919) is 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile is CC=CCOc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1.CCC=CCOc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1.
What is the InChIKey of 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile?
The InChIKey is YYHCTGLGDSGIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.C21H17N3O/c1-2-3-4-13-26-21-11-9-18(10-12-21)20-15-24-22(25-16-20)19-7-5-17(14-23)6-8-19;1-2-3-12-25-20-10-8-17(9-11-20)19-14-23-21(24-15-19)18-6-4-16(13-22)5-7-18/h3-12,15-16H,2,13H2,1H3;2-11,14-15H,12H2,1H3.
What are the key properties of 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile?
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile has a molecular weight of 668.80 g/mol, XLogP of 9.66, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 162048919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).