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

C25H36N2O — CID 19839968

IUPAC5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
SMILESCCCCCC1CCC(CCc2ccc(-c3ncc(OCC)cn3)cc2)CC1
InChIInChI=1S/C25H36N2O/c1-3-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)25-26-18-24(19-27-25)28-4-2/h14-21H,3-13H2,1-2H3
InChIKeyZSOISJLYSWEQRB-UHFFFAOYSA-N
MW380.58 g/mol
LogP6.86
Rot. Bonds10

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

5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine (PubChem CID 19839968) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
PubChem CID19839968
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
SMILESCCCCCC1CCC(CCc2ccc(-c3ncc(OCC)cn3)cc2)CC1
InChIInChI=1S/C25H36N2O/c1-3-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)25-26-18-24(19-27-25)28-4-2/h14-21H,3-13H2,1-2H3
InChIKeyZSOISJLYSWEQRB-UHFFFAOYSA-N
XLogP6.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 56.86
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-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839593
5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839954
2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839720
5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839760
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
CID 139627052
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-pentyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839743
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine?
The IUPAC name of 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine (CID 19839968) is 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine.
What is the SMILES notation for 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine?
The canonical SMILES for 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine is CCCCCC1CCC(CCc2ccc(-c3ncc(OCC)cn3)cc2)CC1.
What is the InChIKey of 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine?
The InChIKey is ZSOISJLYSWEQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-3-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)25-26-18-24(19-27-25)28-4-2/h14-21H,3-13H2,1-2H3.
What are the key properties of 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine?
5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine has a molecular weight of 380.58 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine is sourced from PubChem (CID 19839968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).