4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile

C23H27N3O — CID 70371628

IUPAC4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile
SMILESCCCC=CCOC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1
InChIInChI=1S/C23H27N3O/c1-2-3-4-5-14-27-22-12-10-19(11-13-22)21-16-25-23(26-17-21)20-8-6-18(15-24)7-9-20/h4-9,16-17,19,22H,2-3,10-14H2,1H3
InChIKeyXRDXTKQOAGPWJC-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.41
Rot. Bonds7

About 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile

4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile (PubChem CID 70371628) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile
PubChem CID70371628
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile
SMILESCCCC=CCOC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1
InChIInChI=1S/C23H27N3O/c1-2-3-4-5-14-27-22-12-10-19(11-13-22)21-16-25-23(26-17-21)20-8-6-18(15-24)7-9-20/h4-9,16-17,19,22H,2-3,10-14H2,1H3
InChIKeyXRDXTKQOAGPWJC-UHFFFAOYSA-N
XLogP5.41
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.41
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-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
CID 70371955
4-(4-hex-2-enoxyphenyl)benzonitrile
CID 54202434
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[5-[(E)-pent-2-enoxy]pyrimidin-2-yl]benzonitrile
CID 70153711
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
4-[4-(5-hept-4-enoxypyrimidin-2-yl)phenyl]benzonitrile
CID 70153530
2-(4-ethoxyphenyl)-5-(4-ethylcyclohexyl)pyrimidine
CID 19839599
4-[4-[3-[(E)-hept-2-enoxy]propyl]cyclohexyl]benzonitrile
CID 19769022
5-(4-ethylcyclohexyl)-2-(4-propoxyphenyl)pyrimidine
CID 19839692
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile (CID 70371628) is 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile is CCCC=CCOC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1.
What is the InChIKey of 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile?
The InChIKey is XRDXTKQOAGPWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-2-3-4-5-14-27-22-12-10-19(11-13-22)21-16-25-23(26-17-21)20-8-6-18(15-24)7-9-20/h4-9,16-17,19,22H,2-3,10-14H2,1H3.
What are the key properties of 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile?
4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile has a molecular weight of 361.49 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hex-2-enoxycyclohexyl)pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 70371628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).