4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile

C21H33N3 — CID 18596758

IUPAC4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C#N)(c2ncc(CCC)cn2)CC1
InChIInChI=1S/C21H33N3/c1-3-5-6-7-8-10-18-11-13-21(17-22,14-12-18)20-23-15-19(9-4-2)16-24-20/h15-16,18H,3-14H2,1-2H3
InChIKeyLOBAKQCQFWDHOW-UHFFFAOYSA-N
MW327.52 g/mol
LogP5.74
Rot. Bonds9

About 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile

4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile (PubChem CID 18596758) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile
PubChem CID18596758
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile
SMILESCCCCCCCC1CCC(C#N)(c2ncc(CCC)cn2)CC1
InChIInChI=1S/C21H33N3/c1-3-5-6-7-8-10-18-11-13-21(17-22,14-12-18)20-23-15-19(9-4-2)16-24-20/h15-16,18H,3-14H2,1-2H3
InChIKeyLOBAKQCQFWDHOW-UHFFFAOYSA-N
XLogP5.74
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.74
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-heptyl-1-(2-propylpyrimidin-5-yl)cyclohexane-1-carbonitrile
CID 18596707
1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18596983
1-[(4R)-4-pentylcyclohexen-1-yl]-4-propylcyclohexane-1-carbonitrile
CID 18643161
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
CID 19738942
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
CID 18596982
2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine
CID 139604045
1-(4-pentylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 18596656
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile (CID 18596758) is 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile is CCCCCCCC1CCC(C#N)(c2ncc(CCC)cn2)CC1.
What is the InChIKey of 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is LOBAKQCQFWDHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-3-5-6-7-8-10-18-11-13-21(17-22,14-12-18)20-23-15-19(9-4-2)16-24-20/h15-16,18H,3-14H2,1-2H3.
What are the key properties of 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile?
4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 327.52 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-(5-propylpyrimidin-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).