2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine

C26H38N2O — CID 19839593

IUPAC2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
SMILESCCCCCC1CCC(CCc2ccc(-c3ncc(OCCC)cn3)cc2)CC1
InChIInChI=1S/C26H38N2O/c1-3-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26-27-19-25(20-28-26)29-18-4-2/h14-17,19-22H,3-13,18H2,1-2H3
InChIKeyRRSHSPAQSQEXHR-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.25
Rot. Bonds11

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

2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine (PubChem CID 19839593) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine.

Molecular Properties

Compound Name2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
PubChem CID19839593
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
SMILESCCCCCC1CCC(CCc2ccc(-c3ncc(OCCC)cn3)cc2)CC1
InChIInChI=1S/C26H38N2O/c1-3-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26-27-19-25(20-28-26)29-18-4-2/h14-17,19-22H,3-13,18H2,1-2H3
InChIKeyRRSHSPAQSQEXHR-UHFFFAOYSA-N
XLogP7.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.25
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-butylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839720
5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839954
5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839968
5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839760
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-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
CID 139627052

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine?
The IUPAC name of 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine (CID 19839593) is 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine.
What is the SMILES notation for 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine?
The canonical SMILES for 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine is CCCCCC1CCC(CCc2ccc(-c3ncc(OCCC)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine?
The InChIKey is RRSHSPAQSQEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-3-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26-27-19-25(20-28-26)29-18-4-2/h14-17,19-22H,3-13,18H2,1-2H3.
What are the key properties of 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine?
2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine has a molecular weight of 394.60 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine is sourced from PubChem (CID 19839593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).