5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine

C26H38N2O — CID 19839954

IUPAC5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine
SMILESCCCCOc1cnc(-c2ccc(CCC3CCC(CCCC)CC3)cc2)nc1
InChIInChI=1S/C26H38N2O/c1-3-5-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26-27-19-25(20-28-26)29-18-6-4-2/h14-17,19-22H,3-13,18H2,1-2H3
InChIKeyXEWGKGNNMAEGIY-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.25
Rot. Bonds11

About 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine

5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine (PubChem CID 19839954) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine
PubChem CID19839954
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine
SMILESCCCCOc1cnc(-c2ccc(CCC3CCC(CCCC)CC3)cc2)nc1
InChIInChI=1S/C26H38N2O/c1-3-5-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26-27-19-25(20-28-26)29-18-6-4-2/h14-17,19-22H,3-13,18H2,1-2H3
InChIKeyXEWGKGNNMAEGIY-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
2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839593
5-pentoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839760
5-ethoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839968
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-methoxyphenyl)pyrimidine
CID 54184232
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-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 18609110
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine?
The IUPAC name of 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine (CID 19839954) is 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine.
What is the SMILES notation for 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine?
The canonical SMILES for 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine is CCCCOc1cnc(-c2ccc(CCC3CCC(CCCC)CC3)cc2)nc1.
What is the InChIKey of 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine?
The InChIKey is XEWGKGNNMAEGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-3-5-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)26-27-19-25(20-28-26)29-18-6-4-2/h14-17,19-22H,3-13,18H2,1-2H3.
What are the key properties of 5-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine?
5-butoxy-2-[4-[2-(4-butylcyclohexyl)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-butoxy-2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]pyrimidine is sourced from PubChem (CID 19839954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).