4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile

C27H43N3 — CID 54226324

IUPAC4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCCCC1CCC(c2cnc(C3CCC(C#N)CC3)nc2)CC1
InChIInChI=1S/C27H43N3/c1-2-3-4-5-6-7-8-9-10-22-11-15-24(16-12-22)26-20-29-27(30-21-26)25-17-13-23(19-28)14-18-25/h20-25H,2-18H2,1H3
InChIKeyQGCKZWHMTDDYCA-UHFFFAOYSA-N
MW409.66 g/mol
LogP8.08
Rot. Bonds11

About 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile

4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile (PubChem CID 54226324) has the molecular formula C27H43N3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
PubChem CID54226324
Molecular FormulaC27H43N3
Molecular Weight409.66 g/mol
Exact Mass409.35
IUPAC Name4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCCCC1CCC(c2cnc(C3CCC(C#N)CC3)nc2)CC1
InChIInChI=1S/C27H43N3/c1-2-3-4-5-6-7-8-9-10-22-11-15-24(16-12-22)26-20-29-27(30-21-26)25-17-13-23(19-28)14-18-25/h20-25H,2-18H2,1H3
InChIKeyQGCKZWHMTDDYCA-UHFFFAOYSA-N
XLogP8.08
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54078246
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-5-ethylpyrimidine
CID 19839626
4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 20516716
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile (CID 54226324) is 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile is CCCCCCCCCCC1CCC(c2cnc(C3CCC(C#N)CC3)nc2)CC1.
What is the InChIKey of 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is QGCKZWHMTDDYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3/c1-2-3-4-5-6-7-8-9-10-22-11-15-24(16-12-22)26-20-29-27(30-21-26)25-17-13-23(19-28)14-18-25/h20-25H,2-18H2,1H3.
What are the key properties of 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 409.66 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 54226324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).