5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine

C32H42N2O — CID 57109759

IUPAC5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
SMILESCCCCCC1CCCCC1CCCOc1ccc(-c2ccc(-c3ncc(CC)cn3)cc2)cc1
InChIInChI=1S/C32H42N2O/c1-3-5-6-10-26-11-7-8-12-27(26)13-9-22-35-31-20-18-29(19-21-31)28-14-16-30(17-15-28)32-33-23-25(4-2)24-34-32/h14-21,23-24,26-27H,3-13,22H2,1-2H3
InChIKeyOMCYYYLRPLNXLU-UHFFFAOYSA-N
MW470.70 g/mol
LogP8.92
Rot. Bonds12

About 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine

5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine (PubChem CID 57109759) has the molecular formula C32H42N2O and a molecular weight of 470.70 g/mol. Its IUPAC name is 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
PubChem CID57109759
Molecular FormulaC32H42N2O
Molecular Weight470.70 g/mol
Exact Mass470.33
IUPAC Name5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
SMILESCCCCCC1CCCCC1CCCOc1ccc(-c2ccc(-c3ncc(CC)cn3)cc2)cc1
InChIInChI=1S/C32H42N2O/c1-3-5-6-10-26-11-7-8-12-27(26)13-9-22-35-31-20-18-29(19-21-31)28-14-16-30(17-15-28)32-33-23-25(4-2)24-34-32/h14-21,23-24,26-27H,3-13,22H2,1-2H3
InChIKeyOMCYYYLRPLNXLU-UHFFFAOYSA-N
XLogP8.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 58.92
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

5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57023746
5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57176671
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57321967
2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57165509
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
CID 57307453
2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
CID 57144651
2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57230204
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
5-pentyl-2-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]pyridine
CID 57192381
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine (CID 57109759) is 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine is CCCCCC1CCCCC1CCCOc1ccc(-c2ccc(-c3ncc(CC)cn3)cc2)cc1.
What is the InChIKey of 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The InChIKey is OMCYYYLRPLNXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O/c1-3-5-6-10-26-11-7-8-12-27(26)13-9-22-35-31-20-18-29(19-21-31)28-14-16-30(17-15-28)32-33-23-25(4-2)24-34-32/h14-21,23-24,26-27H,3-13,22H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine has a molecular weight of 470.70 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 57109759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).