5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine

C29H44N2 — CID 54448604

IUPAC5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(CCC3CCC(CC)CC3)cn2)cc1
InChIInChI=1S/C29H44N2/c1-3-5-6-7-8-9-10-11-25-18-20-28(21-19-25)29-30-22-27(23-31-29)17-16-26-14-12-24(4-2)13-15-26/h18-24,26H,3-17H2,1-2H3
InChIKeyWTIJIVMOLSWYMN-UHFFFAOYSA-N
MW420.69 g/mol
LogP8.59
Rot. Bonds13

About 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine

5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine (PubChem CID 54448604) has the molecular formula C29H44N2 and a molecular weight of 420.69 g/mol. Its IUPAC name is 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
PubChem CID54448604
Molecular FormulaC29H44N2
Molecular Weight420.69 g/mol
Exact Mass420.35
IUPAC Name5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(CCC3CCC(CC)CC3)cn2)cc1
InChIInChI=1S/C29H44N2/c1-3-5-6-7-8-9-10-11-25-18-20-28(21-19-25)29-30-22-27(23-31-29)17-16-26-14-12-24(4-2)13-15-26/h18-24,26H,3-17H2,1-2H3
InChIKeyWTIJIVMOLSWYMN-UHFFFAOYSA-N
XLogP8.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839743
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine?
The IUPAC name of 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine (CID 54448604) is 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine.
What is the SMILES notation for 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine?
The canonical SMILES for 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine is CCCCCCCCCc1ccc(-c2ncc(CCC3CCC(CC)CC3)cn2)cc1.
What is the InChIKey of 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine?
The InChIKey is WTIJIVMOLSWYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2/c1-3-5-6-7-8-9-10-11-25-18-20-28(21-19-25)29-30-22-27(23-31-29)17-16-26-14-12-24(4-2)13-15-26/h18-24,26H,3-17H2,1-2H3.
What are the key properties of 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine?
5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine has a molecular weight of 420.69 g/mol, XLogP of 8.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine is sourced from PubChem (CID 54448604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).