5-hexyl-2-(4-octoxyphenyl)pyrimidine

C24H36N2O — CID 3126246

IUPAC5-hexyl-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1
InChIInChI=1S/C24H36N2O/c1-3-5-7-9-10-12-18-27-23-16-14-22(15-17-23)24-25-19-21(20-26-24)13-11-8-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKeyNJSPPGNEZLZGRI-UHFFFAOYSA-N
MW368.56 g/mol
LogP7.01
Rot. Bonds14

About 5-hexyl-2-(4-octoxyphenyl)pyrimidine

5-hexyl-2-(4-octoxyphenyl)pyrimidine (PubChem CID 3126246) has the molecular formula C24H36N2O and a molecular weight of 368.56 g/mol. Its IUPAC name is 5-hexyl-2-(4-octoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-(4-octoxyphenyl)pyrimidine
PubChem CID3126246
Molecular FormulaC24H36N2O
Molecular Weight368.56 g/mol
Exact Mass368.28
IUPAC Name5-hexyl-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1
InChIInChI=1S/C24H36N2O/c1-3-5-7-9-10-12-18-27-23-16-14-22(15-17-23)24-25-19-21(20-26-24)13-11-8-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKeyNJSPPGNEZLZGRI-UHFFFAOYSA-N
XLogP7.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 57.01
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-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
ethyl-dimethyl-[11-[4-(5-octylpyrimidin-2-yl)phenoxy]undecyl]silane
CID 14744865
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-(4-octoxyphenyl)pyrimidine?
The IUPAC name of 5-hexyl-2-(4-octoxyphenyl)pyrimidine (CID 3126246) is 5-hexyl-2-(4-octoxyphenyl)pyrimidine.
What is the SMILES notation for 5-hexyl-2-(4-octoxyphenyl)pyrimidine?
The canonical SMILES for 5-hexyl-2-(4-octoxyphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1.
What is the InChIKey of 5-hexyl-2-(4-octoxyphenyl)pyrimidine?
The InChIKey is NJSPPGNEZLZGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O/c1-3-5-7-9-10-12-18-27-23-16-14-22(15-17-23)24-25-19-21(20-26-24)13-11-8-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3.
What are the key properties of 5-hexyl-2-(4-octoxyphenyl)pyrimidine?
5-hexyl-2-(4-octoxyphenyl)pyrimidine has a molecular weight of 368.56 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-(4-octoxyphenyl)pyrimidine is sourced from PubChem (CID 3126246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).