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

C27H37N3 — CID 54078246

IUPAC4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCCCc1ccc(-c2cnc(C3CCC(C#N)CC3)nc2)cc1
InChIInChI=1S/C27H37N3/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/h11-12,15-16,20-21,23,25H,2-10,13-14,17-18H2,1H3
InChIKeyMLFXWVXFFCXYCC-UHFFFAOYSA-N
MW403.61 g/mol
LogP7.62
Rot. Bonds11

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

4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile (PubChem CID 54078246) has the molecular formula C27H37N3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
PubChem CID54078246
Molecular FormulaC27H37N3
Molecular Weight403.61 g/mol
Exact Mass403.30
IUPAC Name4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCCCc1ccc(-c2cnc(C3CCC(C#N)CC3)nc2)cc1
InChIInChI=1S/C27H37N3/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/h11-12,15-16,20-21,23,25H,2-10,13-14,17-18H2,1H3
InChIKeyMLFXWVXFFCXYCC-UHFFFAOYSA-N
XLogP7.62
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.62
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-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688
4-[5-(4-decylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54226324
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
2-(4-cyclohexylphenyl)-5-(4-hexylphenyl)pyrimidine
CID 54327235
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
CID 70427179
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
CID 88638227

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile (CID 54078246) is 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile is CCCCCCCCCCc1ccc(-c2cnc(C3CCC(C#N)CC3)nc2)cc1.
What is the InChIKey of 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is MLFXWVXFFCXYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3/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/h11-12,15-16,20-21,23,25H,2-10,13-14,17-18H2,1H3.
What are the key properties of 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 403.61 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 54078246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).