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

C40H58N2O — CID 57176671

IUPAC5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCCCC4CCCCC)cc3)cc2)nc1
InChIInChI=1S/C40H58N2O/c1-3-5-7-8-9-10-11-13-17-33-31-41-40(42-32-33)38-24-22-36(23-25-38)37-26-28-39(29-27-37)43-30-16-21-35-20-15-14-19-34(35)18-12-6-4-2/h22-29,31-32,34-35H,3-21,30H2,1-2H3
InChIKeyJSFKOQLSLJTSEZ-UHFFFAOYSA-N
MW582.92 g/mol
LogP12.04
Rot. Bonds20

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

5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine (PubChem CID 57176671) has the molecular formula C40H58N2O and a molecular weight of 582.92 g/mol. Its IUPAC name is 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
PubChem CID57176671
Molecular FormulaC40H58N2O
Molecular Weight582.92 g/mol
Exact Mass582.45
IUPAC Name5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCCCC4CCCCC)cc3)cc2)nc1
InChIInChI=1S/C40H58N2O/c1-3-5-7-8-9-10-11-13-17-33-31-41-40(42-32-33)38-24-22-36(23-25-38)37-26-28-39(29-27-37)43-30-16-21-35-20-15-14-19-34(35)18-12-6-4-2/h22-29,31-32,34-35H,3-21,30H2,1-2H3
InChIKeyJSFKOQLSLJTSEZ-UHFFFAOYSA-N
XLogP12.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 512.04
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
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
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648
2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
CID 57144651
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
CID 57307453
2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57230204
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57109759
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine (CID 57176671) is 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCCCC4CCCCC)cc3)cc2)nc1.
What is the InChIKey of 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The InChIKey is JSFKOQLSLJTSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N2O/c1-3-5-7-8-9-10-11-13-17-33-31-41-40(42-32-33)38-24-22-36(23-25-38)37-26-28-39(29-27-37)43-30-16-21-35-20-15-14-19-34(35)18-12-6-4-2/h22-29,31-32,34-35H,3-21,30H2,1-2H3.
What are the key properties of 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine has a molecular weight of 582.92 g/mol, XLogP of 12.04, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 57176671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).