2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane

C31H54N2O — CID 159870433

IUPAC2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
SMILESCCC.CCCCCC.CCCCCCCCc1cnc(-c2ccc(OCCCC)cc2)nc1
InChIInChI=1S/C22H32N2O.C6H14.C3H8/c1-3-5-7-8-9-10-11-19-17-23-22(24-18-19)20-12-14-21(15-13-20)25-16-6-4-2;1-3-5-6-4-2;1-3-2/h12-15,17-18H,3-11,16H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3
InChIKeyNSGVGWDWQWOVIZ-UHFFFAOYSA-N
MW470.79 g/mol
LogP10.23
Rot. Bonds15

About 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane

2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane (PubChem CID 159870433) has the molecular formula C31H54N2O and a molecular weight of 470.79 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
PubChem CID159870433
Molecular FormulaC31H54N2O
Molecular Weight470.79 g/mol
Exact Mass470.42
IUPAC Name2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
SMILESCCC.CCCCCC.CCCCCCCCc1cnc(-c2ccc(OCCCC)cc2)nc1
InChIInChI=1S/C22H32N2O.C6H14.C3H8/c1-3-5-7-8-9-10-11-19-17-23-22(24-18-19)20-12-14-21(15-13-20)25-16-6-4-2;1-3-5-6-4-2;1-3-2/h12-15,17-18H,3-11,16H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3
InChIKeyNSGVGWDWQWOVIZ-UHFFFAOYSA-N
XLogP10.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.79
LogP ≤ 510.23
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

5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053
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
5-pentyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 19891615
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
ethyl-dimethyl-[11-[4-(5-octylpyrimidin-2-yl)phenoxy]undecyl]silane
CID 14744865

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane?
The IUPAC name of 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane (CID 159870433) is 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane?
The canonical SMILES for 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane is CCC.CCCCCC.CCCCCCCCc1cnc(-c2ccc(OCCCC)cc2)nc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane?
The InChIKey is NSGVGWDWQWOVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O.C6H14.C3H8/c1-3-5-7-8-9-10-11-19-17-23-22(24-18-19)20-12-14-21(15-13-20)25-16-6-4-2;1-3-5-6-4-2;1-3-2/h12-15,17-18H,3-11,16H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane?
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane has a molecular weight of 470.79 g/mol, XLogP of 10.23, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane is sourced from PubChem (CID 159870433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).