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

C23H28FN3 — CID 70492850

IUPAC4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCCCCCC1CCC(c2ccc(-c3ncc(C#N)c(F)n3)cc2)CC1
InChIInChI=1S/C23H28FN3/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23-26-16-21(15-25)22(24)27-23/h11-14,16-18H,2-10H2,1H3
InChIKeyWRRPTQURBKKPBC-UHFFFAOYSA-N
MW365.50 g/mol
LogP6.40
Rot. Bonds7

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

4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 70492850) has the molecular formula C23H28FN3 and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID70492850
Molecular FormulaC23H28FN3
Molecular Weight365.50 g/mol
Exact Mass365.23
IUPAC Name4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
SMILESCCCCCCC1CCC(c2ccc(-c3ncc(C#N)c(F)n3)cc2)CC1
InChIInChI=1S/C23H28FN3/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23-26-16-21(15-25)22(24)27-23/h11-14,16-18H,2-10H2,1H3
InChIKeyWRRPTQURBKKPBC-UHFFFAOYSA-N
XLogP6.40
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 56.40
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-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
CID 70492919
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
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
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
2,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688057
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
2-(4-butylphenyl)-4-fluoropyrimidine-5-carbonitrile
CID 70492924

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile (CID 70492850) is 4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile is CCCCCCC1CCC(c2ccc(-c3ncc(C#N)c(F)n3)cc2)CC1.
What is the InChIKey of 4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WRRPTQURBKKPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23-26-16-21(15-25)22(24)27-23/h11-14,16-18H,2-10H2,1H3.
What are the key properties of 4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile?
4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 365.50 g/mol, XLogP of 6.40, 7 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-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70492850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).