2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine

C29H46N2O2 — CID 139657583

IUPAC2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(CCCCCOCCOCC)cn2)cc1
InChIInChI=1S/C29H46N2O2/c1-3-5-6-7-8-9-10-12-15-26-17-19-28(20-18-26)29-30-24-27(25-31-29)16-13-11-14-21-33-23-22-32-4-2/h17-20,24-25H,3-16,21-23H2,1-2H3
InChIKeyFTJOMIXUWRQLRG-UHFFFAOYSA-N
MW454.70 g/mol
LogP7.59
Rot. Bonds20

About 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine

2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine (PubChem CID 139657583) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
PubChem CID139657583
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(CCCCCOCCOCC)cn2)cc1
InChIInChI=1S/C29H46N2O2/c1-3-5-6-7-8-9-10-12-15-26-17-19-28(20-18-26)29-30-24-27(25-31-29)16-13-11-14-21-33-23-22-32-4-2/h17-20,24-25H,3-16,21-23H2,1-2H3
InChIKeyFTJOMIXUWRQLRG-UHFFFAOYSA-N
XLogP7.59
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
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-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine (CID 139657583) is 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(CCCCCOCCOCC)cn2)cc1.
What is the InChIKey of 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine?
The InChIKey is FTJOMIXUWRQLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-3-5-6-7-8-9-10-12-15-26-17-19-28(20-18-26)29-30-24-27(25-31-29)16-13-11-14-21-33-23-22-32-4-2/h17-20,24-25H,3-16,21-23H2,1-2H3.
What are the key properties of 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine?
2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine has a molecular weight of 454.70 g/mol, XLogP of 7.59, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine is sourced from PubChem (CID 139657583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).