2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine

C26H39FN2O2 — CID 15065975

IUPAC2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
SMILESCCCCCCCCCOc1cnc(-c2ccc(OCCCCCCC)cc2F)nc1
InChIInChI=1S/C26H39FN2O2/c1-3-5-7-9-10-12-14-18-31-23-20-28-26(29-21-23)24-16-15-22(19-25(24)27)30-17-13-11-8-6-4-2/h15-16,19-21H,3-14,17-18H2,1-2H3
InChIKeyOMGRUFYIARNCGQ-UHFFFAOYSA-N
MW430.61 g/mol
LogP7.76
Rot. Bonds17

About 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine

2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine (PubChem CID 15065975) has the molecular formula C26H39FN2O2 and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine.

Molecular Properties

Compound Name2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
PubChem CID15065975
Molecular FormulaC26H39FN2O2
Molecular Weight430.61 g/mol
Exact Mass430.30
IUPAC Name2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
SMILESCCCCCCCCCOc1cnc(-c2ccc(OCCCCCCC)cc2F)nc1
InChIInChI=1S/C26H39FN2O2/c1-3-5-7-9-10-12-14-18-31-23-20-28-26(29-21-23)24-16-15-22(19-25(24)27)30-17-13-11-8-6-4-2/h15-16,19-21H,3-14,17-18H2,1-2H3
InChIKeyOMGRUFYIARNCGQ-UHFFFAOYSA-N
XLogP7.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 57.76
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

2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
CID 102431433
7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol
CID 57075266
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
CID 21197147
2-(2-fluoro-4-octoxyphenyl)-5-methylpyridine
CID 19768408
2-(2-hydroxy-4-nonoxyphenyl)pyrimidin-5-ol
CID 137235231
2-(2-fluoro-4-pentoxyphenyl)-5-methylpyridine
CID 19101340
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-(2-fluoro-4-hexoxyphenyl)-5-propylpyridine
CID 19101298
2-(2-fluoro-4-hexoxyphenyl)-5-hexylpyridine
CID 19101204
2-(2-fluoro-4-octoxyphenyl)-5-propylpyridine
CID 19101199
2-(4-butoxy-2-fluorophenyl)-5-[4-[7-[1-[2-[7-[4-[2-(4-butoxy-2-fluorophenyl)pyrimidin-5-yl]phenoxy]heptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptoxy]phenyl]pyrimidine
CID 102215453
[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 102047449

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine?
The IUPAC name of 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine (CID 15065975) is 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine.
What is the SMILES notation for 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine?
The canonical SMILES for 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine is CCCCCCCCCOc1cnc(-c2ccc(OCCCCCCC)cc2F)nc1.
What is the InChIKey of 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine?
The InChIKey is OMGRUFYIARNCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN2O2/c1-3-5-7-9-10-12-14-18-31-23-20-28-26(29-21-23)24-16-15-22(19-25(24)27)30-17-13-11-8-6-4-2/h15-16,19-21H,3-14,17-18H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine?
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine has a molecular weight of 430.61 g/mol, XLogP of 7.76, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine is sourced from PubChem (CID 15065975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).