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

C28H42N2O — CID 57230204

IUPAC2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3C)cc2)nc1
InChIInChI=1S/C28H42N2O/c1-3-4-5-6-7-8-13-24-21-29-28(30-22-24)26-16-18-27(19-17-26)31-20-11-15-25-14-10-9-12-23(25)2/h16-19,21-23,25H,3-15,20H2,1-2H3
InChIKeyHRRRYWGFBLIDOX-UHFFFAOYSA-N
MW422.66 g/mol
LogP8.03
Rot. Bonds13

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

2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine (PubChem CID 57230204) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is 2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
PubChem CID57230204
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC Name2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3C)cc2)nc1
InChIInChI=1S/C28H42N2O/c1-3-4-5-6-7-8-13-24-21-29-28(30-22-24)26-16-18-27(19-17-26)31-20-11-15-25-14-10-9-12-23(25)2/h16-19,21-23,25H,3-15,20H2,1-2H3
InChIKeyHRRRYWGFBLIDOX-UHFFFAOYSA-N
XLogP8.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 58.03
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-octylpyrimidine
CID 57153307
2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
CID 57144651
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
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
CID 57307453
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57109759
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-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine (CID 57230204) is 2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCCC3CCCCC3C)cc2)nc1.
What is the InChIKey of 2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine?
The InChIKey is HRRRYWGFBLIDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O/c1-3-4-5-6-7-8-13-24-21-29-28(30-22-24)26-16-18-27(19-17-26)31-20-11-15-25-14-10-9-12-23(25)2/h16-19,21-23,25H,3-15,20H2,1-2H3.
What are the key properties of 2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine?
2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine has a molecular weight of 422.66 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 57230204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).