5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine

C26H38N2O — CID 19839760

IUPAC5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
SMILESCCCCCOc1cnc(-c2ccc(CCC3CCC(CCC)CC3)cc2)nc1
InChIInChI=1S/C26H38N2O/c1-3-5-6-18-29-25-19-27-26(28-20-25)24-16-14-23(15-17-24)13-12-22-10-8-21(7-4-2)9-11-22/h14-17,19-22H,3-13,18H2,1-2H3
InChIKeyJHLRIZJCERWPCD-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.25
Rot. Bonds11

About 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine

5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine (PubChem CID 19839760) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
PubChem CID19839760
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
SMILESCCCCCOc1cnc(-c2ccc(CCC3CCC(CCC)CC3)cc2)nc1
InChIInChI=1S/C26H38N2O/c1-3-5-6-18-29-25-19-27-26(28-20-25)24-16-14-23(15-17-24)13-12-22-10-8-21(7-4-2)9-11-22/h14-17,19-22H,3-13,18H2,1-2H3
InChIKeyJHLRIZJCERWPCD-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-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-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839968
5-pentyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839743
5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine
CID 18635623
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
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413

Frequently Asked Questions

What is the IUPAC name of 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine?
The IUPAC name of 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine (CID 19839760) is 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine.
What is the SMILES notation for 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine?
The canonical SMILES for 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine is CCCCCOc1cnc(-c2ccc(CCC3CCC(CCC)CC3)cc2)nc1.
What is the InChIKey of 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine?
The InChIKey is JHLRIZJCERWPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-3-5-6-18-29-25-19-27-26(28-20-25)24-16-14-23(15-17-24)13-12-22-10-8-21(7-4-2)9-11-22/h14-17,19-22H,3-13,18H2,1-2H3.
What are the key properties of 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine?
5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine 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 5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine is sourced from PubChem (CID 19839760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).