5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine

C26H39FN2O — CID 18696977

IUPAC5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(OCCC(F)C(C)CCC)cn2)cc1
InChIInChI=1S/C26H39FN2O/c1-4-6-7-8-9-10-12-22-13-15-23(16-14-22)26-28-19-24(20-29-26)30-18-17-25(27)21(3)11-5-2/h13-16,19-21,25H,4-12,17-18H2,1-3H3
InChIKeyUMFAINMMHZMOTC-UHFFFAOYSA-N
MW414.61 g/mol
LogP7.59
Rot. Bonds15

About 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine

5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine (PubChem CID 18696977) has the molecular formula C26H39FN2O and a molecular weight of 414.61 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine
PubChem CID18696977
Molecular FormulaC26H39FN2O
Molecular Weight414.61 g/mol
Exact Mass414.30
IUPAC Name5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(OCCC(F)C(C)CCC)cn2)cc1
InChIInChI=1S/C26H39FN2O/c1-4-6-7-8-9-10-12-22-13-15-23(16-14-22)26-28-19-24(20-29-26)30-18-17-25(27)21(3)11-5-2/h13-16,19-21,25H,4-12,17-18H2,1-3H3
InChIKeyUMFAINMMHZMOTC-UHFFFAOYSA-N
XLogP7.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 57.59
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-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
CID 18697088
5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine?
The IUPAC name of 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine (CID 18696977) is 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine.
What is the SMILES notation for 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine?
The canonical SMILES for 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine is CCCCCCCCc1ccc(-c2ncc(OCCC(F)C(C)CCC)cn2)cc1.
What is the InChIKey of 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine?
The InChIKey is UMFAINMMHZMOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN2O/c1-4-6-7-8-9-10-12-22-13-15-23(16-14-22)26-28-19-24(20-29-26)30-18-17-25(27)21(3)11-5-2/h13-16,19-21,25H,4-12,17-18H2,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine?
5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine has a molecular weight of 414.61 g/mol, XLogP of 7.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylheptoxy)-2-(4-octylphenyl)pyrimidine is sourced from PubChem (CID 18696977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).