4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile

C21H23N3O — CID 70371955

IUPAC4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
SMILESC/C=C/COC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1
InChIInChI=1S/C21H23N3O/c1-2-3-12-25-20-10-8-17(9-11-20)19-14-23-21(24-15-19)18-6-4-16(13-22)5-7-18/h2-7,14-15,17,20H,8-12H2,1H3/b3-2+
InChIKeyGJMOSTKGQHOZOS-NSCUHMNNSA-N
MW333.44 g/mol
LogP4.63
Rot. Bonds5

About 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile

4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile (PubChem CID 70371955) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
PubChem CID70371955
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
SMILESC/C=C/COC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1
InChIInChI=1S/C21H23N3O/c1-2-3-12-25-20-10-8-17(9-11-20)19-14-23-21(24-15-19)18-6-4-16(13-22)5-7-18/h2-7,14-15,17,20H,8-12H2,1H3/b3-2+
InChIKeyGJMOSTKGQHOZOS-NSCUHMNNSA-N
XLogP4.63
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-[(E)-hex-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
CID 70371627
4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile
CID 70371628
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 162048919
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
2-(4-ethoxyphenyl)-5-(4-ethylcyclohexyl)pyrimidine
CID 19839599
4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile
CID 70153711
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
4-[(E)-but-2-enoxy]benzonitrile
CID 24709745
4-(5-cyclopropyl-2-pyridinyl)benzonitrile
CID 138566548

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile (CID 70371955) is 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile is C/C=C/COC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1.
What is the InChIKey of 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile?
The InChIKey is GJMOSTKGQHOZOS-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-3-12-25-20-10-8-17(9-11-20)19-14-23-21(24-15-19)18-6-4-16(13-22)5-7-18/h2-7,14-15,17,20H,8-12H2,1H3/b3-2+.
What are the key properties of 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile?
4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 70371955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).