2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine

C32H44N2O2 — CID 21288728

IUPAC2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCc3ccc(OCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C32H44N2O2/c1-3-5-7-9-10-11-12-14-28-24-33-32(34-25-28)29-17-21-31(22-18-29)36-26-27-15-19-30(20-16-27)35-23-13-8-6-4-2/h15-22,24-25H,3-14,23,26H2,1-2H3
InChIKeyOEWAOXKQUUWTIC-UHFFFAOYSA-N
MW488.72 g/mol
LogP8.97
Rot. Bonds18

About 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine

2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine (PubChem CID 21288728) has the molecular formula C32H44N2O2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine.

Molecular Properties

Compound Name2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
PubChem CID21288728
Molecular FormulaC32H44N2O2
Molecular Weight488.72 g/mol
Exact Mass488.34
IUPAC Name2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCc3ccc(OCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C32H44N2O2/c1-3-5-7-9-10-11-12-14-28-24-33-32(34-25-28)29-17-21-31(22-18-29)36-26-27-15-19-30(20-16-27)35-23-13-8-6-4-2/h15-22,24-25H,3-14,23,26H2,1-2H3
InChIKeyOEWAOXKQUUWTIC-UHFFFAOYSA-N
XLogP8.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 58.97
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-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757
5-decyl-2-[4-[(4-ethylphenyl)methoxy]phenyl]pyrimidine
CID 21288703
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
2-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-pentylpyrimidine
CID 21288727
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine?
The IUPAC name of 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine (CID 21288728) is 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine.
What is the SMILES notation for 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine?
The canonical SMILES for 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(OCc3ccc(OCCCCCC)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine?
The InChIKey is OEWAOXKQUUWTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O2/c1-3-5-7-9-10-11-12-14-28-24-33-32(34-25-28)29-17-21-31(22-18-29)36-26-27-15-19-30(20-16-27)35-23-13-8-6-4-2/h15-22,24-25H,3-14,23,26H2,1-2H3.
What are the key properties of 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine?
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine has a molecular weight of 488.72 g/mol, XLogP of 8.97, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine is sourced from PubChem (CID 21288728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).