4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile

C22H26FN3 — CID 70492919

IUPAC4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCCCCC1CCC(c2ccc(-c3ncc(C#N)c(F)n3)cc2)CC1
InChIInChI=1S/C22H26FN3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-25-15-20(14-24)21(23)26-22/h10-13,15-17H,2-9H2,1H3
InChIKeyNVIPCDSZKCPWSH-UHFFFAOYSA-N
MW351.47 g/mol
LogP6.01
Rot. Bonds6

About 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile

4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 70492919) has the molecular formula C22H26FN3 and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID70492919
Molecular FormulaC22H26FN3
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCCCCC1CCC(c2ccc(-c3ncc(C#N)c(F)n3)cc2)CC1
InChIInChI=1S/C22H26FN3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-25-15-20(14-24)21(23)26-22/h10-13,15-17H,2-9H2,1H3
InChIKeyNVIPCDSZKCPWSH-UHFFFAOYSA-N
XLogP6.01
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 56.01
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-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
CID 70492850
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
2-(4-butylphenyl)-4-fluoropyrimidine-5-carbonitrile
CID 70492924
1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
CID 18644684
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008156
2,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688057
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile (CID 70492919) is 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile is CCCCCC1CCC(c2ccc(-c3ncc(C#N)c(F)n3)cc2)CC1.
What is the InChIKey of 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is NVIPCDSZKCPWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-25-15-20(14-24)21(23)26-22/h10-13,15-17H,2-9H2,1H3.
What are the key properties of 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile?
4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 351.47 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70492919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).