2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine

C34H54N2O — CID 57153307

IUPAC2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)nc1
InChIInChI=1S/C34H54N2O/c1-3-5-7-9-11-12-17-29-27-35-34(36-28-29)32-22-24-33(25-23-32)37-26-16-21-31-20-15-14-19-30(31)18-13-10-8-6-4-2/h22-25,27-28,30-31H,3-21,26H2,1-2H3
InChIKeyFBBOYIAIZVBYKJ-UHFFFAOYSA-N
MW506.82 g/mol
LogP10.37
Rot. Bonds19

About 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine

2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine (PubChem CID 57153307) has the molecular formula C34H54N2O and a molecular weight of 506.82 g/mol. Its IUPAC name is 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
PubChem CID57153307
Molecular FormulaC34H54N2O
Molecular Weight506.82 g/mol
Exact Mass506.42
IUPAC Name2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)nc1
InChIInChI=1S/C34H54N2O/c1-3-5-7-9-11-12-17-29-27-35-34(36-28-29)32-22-24-33(25-23-32)37-26-16-21-31-20-15-14-19-30(31)18-13-10-8-6-4-2/h22-25,27-28,30-31H,3-21,26H2,1-2H3
InChIKeyFBBOYIAIZVBYKJ-UHFFFAOYSA-N
XLogP10.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 510.37
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

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
5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57176671
5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57023746
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
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine (CID 57153307) is 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)nc1.
What is the InChIKey of 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine?
The InChIKey is FBBOYIAIZVBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O/c1-3-5-7-9-11-12-17-29-27-35-34(36-28-29)32-22-24-33(25-23-32)37-26-16-21-31-20-15-14-19-30(31)18-13-10-8-6-4-2/h22-25,27-28,30-31H,3-21,26H2,1-2H3.
What are the key properties of 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine?
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine has a molecular weight of 506.82 g/mol, XLogP of 10.37, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 57153307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).