5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine

C28H43FN2O — CID 18696807

IUPAC5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(OCC(F)CC(C)CCCC)cn2)cc1
InChIInChI=1S/C28H43FN2O/c1-4-6-8-9-10-11-12-14-24-15-17-25(18-16-24)28-30-20-27(21-31-28)32-22-26(29)19-23(3)13-7-5-2/h15-18,20-21,23,26H,4-14,19,22H2,1-3H3
InChIKeyVVGLGLQKRKYMMU-UHFFFAOYSA-N
MW442.66 g/mol
LogP8.37
Rot. Bonds17

About 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine

5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine (PubChem CID 18696807) has the molecular formula C28H43FN2O and a molecular weight of 442.66 g/mol. Its IUPAC name is 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine
PubChem CID18696807
Molecular FormulaC28H43FN2O
Molecular Weight442.66 g/mol
Exact Mass442.34
IUPAC Name5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(OCC(F)CC(C)CCCC)cn2)cc1
InChIInChI=1S/C28H43FN2O/c1-4-6-8-9-10-11-12-14-24-15-17-25(18-16-24)28-30-20-27(21-31-28)32-22-26(29)19-23(3)13-7-5-2/h15-18,20-21,23,26H,4-14,19,22H2,1-3H3
InChIKeyVVGLGLQKRKYMMU-UHFFFAOYSA-N
XLogP8.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 58.37
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-(3-fluoro-5-methyldecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697001
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
CID 18697154
5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072
2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
CID 18697345
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine
CID 18697117
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697288
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine?
The IUPAC name of 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine (CID 18696807) is 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine.
What is the SMILES notation for 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine?
The canonical SMILES for 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine is CCCCCCCCCc1ccc(-c2ncc(OCC(F)CC(C)CCCC)cn2)cc1.
What is the InChIKey of 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine?
The InChIKey is VVGLGLQKRKYMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN2O/c1-4-6-8-9-10-11-12-14-24-15-17-25(18-16-24)28-30-20-27(21-31-28)32-22-26(29)19-23(3)13-7-5-2/h15-18,20-21,23,26H,4-14,19,22H2,1-3H3.
What are the key properties of 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine?
5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine has a molecular weight of 442.66 g/mol, XLogP of 8.37, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine is sourced from PubChem (CID 18696807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).