5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine

C28H42N2 — CID 19839888

IUPAC5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine
SMILESCCCCCc1ccccc1-c1ncncc1CCC1CCC(CCCCC)CC1
InChIInChI=1S/C28H42N2/c1-3-5-7-11-23-15-17-24(18-16-23)19-20-26-21-29-22-30-28(26)27-14-10-9-13-25(27)12-8-6-4-2/h9-10,13-14,21-24H,3-8,11-12,15-20H2,1-2H3
InChIKeyYPYMONRHWHCRMV-UHFFFAOYSA-N
MW406.66 g/mol
LogP8.20
Rot. Bonds12

About 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine

5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine (PubChem CID 19839888) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine
PubChem CID19839888
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine
SMILESCCCCCc1ccccc1-c1ncncc1CCC1CCC(CCCCC)CC1
InChIInChI=1S/C28H42N2/c1-3-5-7-11-23-15-17-24(18-16-23)19-20-26-21-29-22-30-28(26)27-14-10-9-13-25(27)12-8-6-4-2/h9-10,13-14,21-24H,3-8,11-12,15-20H2,1-2H3
InChIKeyYPYMONRHWHCRMV-UHFFFAOYSA-N
XLogP8.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 58.20
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

4-(2-ethylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 19839774
5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-undecoxyphenyl)pyrimidine
CID 19839566
4-(2-fluorophenyl)-5-pentylpyrimidine
CID 22392430
4-(2-fluorophenyl)-5-hexylpyrimidine
CID 22392469
1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 142630350
4-(2-heptylphenyl)-3-[1-(4-octylcyclohexyl)ethyl]pyridine
CID 19859771
1-methyl-2-pentylbenzene;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008187
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
2-pentylbenzonitrile;5-(4-pentylcyclohexyl)-2-phenylpyrimidine
CID 19008156
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine?
The IUPAC name of 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine (CID 19839888) is 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine.
What is the SMILES notation for 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine?
The canonical SMILES for 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine is CCCCCc1ccccc1-c1ncncc1CCC1CCC(CCCCC)CC1.
What is the InChIKey of 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine?
The InChIKey is YPYMONRHWHCRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2/c1-3-5-7-11-23-15-17-24(18-16-23)19-20-26-21-29-22-30-28(26)27-14-10-9-13-25(27)12-8-6-4-2/h9-10,13-14,21-24H,3-8,11-12,15-20H2,1-2H3.
What are the key properties of 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine?
5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine has a molecular weight of 406.66 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-pentylcyclohexyl)ethyl]-4-(2-pentylphenyl)pyrimidine is sourced from PubChem (CID 19839888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).