2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine

C27H38N2 — CID 67590527

IUPAC2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine
SMILESCCCCCC1CCC(c2ccc(-c3ncccn3)cc2C2CCCCC2)CC1
InChIInChI=1S/C27H38N2/c1-2-3-5-9-21-12-14-23(15-13-21)25-17-16-24(27-28-18-8-19-29-27)20-26(25)22-10-6-4-7-11-22/h8,16-23H,2-7,9-15H2,1H3
InChIKeyICSFVTGRGRMDGZ-UHFFFAOYSA-N
MW390.62 g/mol
LogP8.05
Rot. Bonds7

About 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine

2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine (PubChem CID 67590527) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine
PubChem CID67590527
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Name2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine
SMILESCCCCCC1CCC(c2ccc(-c3ncccn3)cc2C2CCCCC2)CC1
InChIInChI=1S/C27H38N2/c1-2-3-5-9-21-12-14-23(15-13-21)25-17-16-24(27-28-18-8-19-29-27)20-26(25)22-10-6-4-7-11-22/h8,16-23H,2-7,9-15H2,1H3
InChIKeyICSFVTGRGRMDGZ-UHFFFAOYSA-N
XLogP8.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-pentylcyclohexyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 174774005
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
5-(4-pentylcyclohexyl)-3-[3-[5-(4-pentylcyclohexyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529411
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
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
5-(4-pentylcyclohexyl)-2-(4-propan-2-ylphenyl)pyrimidine
CID 58862882
1-bromo-2-(4-pentylcyclohexyl)benzene
CID 68659349

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine?
The IUPAC name of 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine (CID 67590527) is 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine?
The canonical SMILES for 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine is CCCCCC1CCC(c2ccc(-c3ncccn3)cc2C2CCCCC2)CC1.
What is the InChIKey of 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine?
The InChIKey is ICSFVTGRGRMDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2/c1-2-3-5-9-21-12-14-23(15-13-21)25-17-16-24(27-28-18-8-19-29-27)20-26(25)22-10-6-4-7-11-22/h8,16-23H,2-7,9-15H2,1H3.
What are the key properties of 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine?
2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine has a molecular weight of 390.62 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-4-(4-pentylcyclohexyl)phenyl]pyrimidine is sourced from PubChem (CID 67590527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).