5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine

C31H41FN2O — CID 22161083

IUPAC5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)C(C)CC)cc3)cn2)cc1
InChIInChI=1S/C31H41FN2O/c1-4-6-7-8-9-10-11-12-25-13-15-27(16-14-25)31-33-21-28(22-34-31)26-17-19-29(20-18-26)35-23-30(32)24(3)5-2/h13-22,24,30H,4-12,23H2,1-3H3
InChIKeyZMSVCSXNZLMWGA-UHFFFAOYSA-N
MW476.68 g/mol
LogP8.87
Rot. Bonds15

About 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine

5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine (PubChem CID 22161083) has the molecular formula C31H41FN2O and a molecular weight of 476.68 g/mol. Its IUPAC name is 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
PubChem CID22161083
Molecular FormulaC31H41FN2O
Molecular Weight476.68 g/mol
Exact Mass476.32
IUPAC Name5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)C(C)CC)cc3)cn2)cc1
InChIInChI=1S/C31H41FN2O/c1-4-6-7-8-9-10-11-12-25-13-15-27(16-14-25)31-33-21-28(22-34-31)26-17-19-29(20-18-26)35-23-30(32)24(3)5-2/h13-22,24,30H,4-12,23H2,1-3H3
InChIKeyZMSVCSXNZLMWGA-UHFFFAOYSA-N
XLogP8.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 58.87
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-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
CID 54492448
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
CID 139670464
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
CID 139670467
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
2-[4-(2-fluoropropoxy)phenyl]-5-(4-pentylphenyl)pyrimidine
CID 54035190
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine (CID 22161083) is 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine is CCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)C(C)CC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine?
The InChIKey is ZMSVCSXNZLMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O/c1-4-6-7-8-9-10-11-12-25-13-15-27(16-14-25)31-33-21-28(22-34-31)26-17-19-29(20-18-26)35-23-30(32)24(3)5-2/h13-22,24,30H,4-12,23H2,1-3H3.
What are the key properties of 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine?
5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine has a molecular weight of 476.68 g/mol, XLogP of 8.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine is sourced from PubChem (CID 22161083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).