2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine

C36H58N2O — CID 57125806

IUPAC2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCCC1(CCc2ccc(-c3ncc(OCCCCCCCC)cn3)c(C)c2)CCCCC1
InChIInChI=1S/C36H58N2O/c1-4-6-8-10-12-13-16-23-36(24-17-15-18-25-36)26-22-32-20-21-34(31(3)28-32)35-37-29-33(30-38-35)39-27-19-14-11-9-7-5-2/h20-21,28-30H,4-19,22-27H2,1-3H3
InChIKeyRYGZRJHCWGXIMI-UHFFFAOYSA-N
MW534.87 g/mol
LogP11.22
Rot. Bonds20

About 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine

2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine (PubChem CID 57125806) has the molecular formula C36H58N2O and a molecular weight of 534.87 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine.

Molecular Properties

Compound Name2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine
PubChem CID57125806
Molecular FormulaC36H58N2O
Molecular Weight534.87 g/mol
Exact Mass534.45
IUPAC Name2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCCC1(CCc2ccc(-c3ncc(OCCCCCCCC)cn3)c(C)c2)CCCCC1
InChIInChI=1S/C36H58N2O/c1-4-6-8-10-12-13-16-23-36(24-17-15-18-25-36)26-22-32-20-21-34(31(3)28-32)35-37-29-33(30-38-35)39-27-19-14-11-9-7-5-2/h20-21,28-30H,4-19,22-27H2,1-3H3
InChIKeyRYGZRJHCWGXIMI-UHFFFAOYSA-N
XLogP11.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 511.22
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

4-butoxy-2-methyl-1-[2-(1-pentylcyclohexyl)ethyl]benzene
CID 57187118
1-[2-[1-(4-chlorobutyl)cyclohexyl]ethyl]-4-pentylbenzene
CID 57060475
5-butoxy-2-[2-methyl-4-[(4-nonylcyclohexyl)methoxy]phenyl]pyrimidine
CID 19008091
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine?
The IUPAC name of 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine (CID 57125806) is 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine.
What is the SMILES notation for 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine?
The canonical SMILES for 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine is CCCCCCCCCC1(CCc2ccc(-c3ncc(OCCCCCCCC)cn3)c(C)c2)CCCCC1.
What is the InChIKey of 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine?
The InChIKey is RYGZRJHCWGXIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O/c1-4-6-8-10-12-13-16-23-36(24-17-15-18-25-36)26-22-32-20-21-34(31(3)28-32)35-37-29-33(30-38-35)39-27-19-14-11-9-7-5-2/h20-21,28-30H,4-19,22-27H2,1-3H3.
What are the key properties of 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine?
2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine has a molecular weight of 534.87 g/mol, XLogP of 11.22, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine is sourced from PubChem (CID 57125806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).