2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine

C28H42N2O — CID 19839923

IUPAC2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCC3CCC(CC)CC3)cc2)nc1
InChIInChI=1S/C28H42N2O/c1-3-5-6-7-8-9-10-11-25-20-29-28(30-21-25)26-16-18-27(19-17-26)31-22-24-14-12-23(4-2)13-15-24/h16-21,23-24H,3-15,22H2,1-2H3
InChIKeyQHKCURAWDVWJJW-UHFFFAOYSA-N
MW422.66 g/mol
LogP8.03
Rot. Bonds13

About 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine

2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine (PubChem CID 19839923) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine.

Molecular Properties

Compound Name2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
PubChem CID19839923
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC Name2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCC3CCC(CC)CC3)cc2)nc1
InChIInChI=1S/C28H42N2O/c1-3-5-6-7-8-9-10-11-25-20-29-28(30-21-25)26-16-18-27(19-17-26)31-22-24-14-12-23(4-2)13-15-24/h16-21,23-24H,3-15,22H2,1-2H3
InChIKeyQHKCURAWDVWJJW-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-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
CID 54448604
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
CID 57314804
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine?
The IUPAC name of 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine (CID 19839923) is 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine.
What is the SMILES notation for 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine?
The canonical SMILES for 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(OCC3CCC(CC)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine?
The InChIKey is QHKCURAWDVWJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O/c1-3-5-6-7-8-9-10-11-25-20-29-28(30-21-25)26-16-18-27(19-17-26)31-22-24-14-12-23(4-2)13-15-24/h16-21,23-24H,3-15,22H2,1-2H3.
What are the key properties of 2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine?
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine 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-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine is sourced from PubChem (CID 19839923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).