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

C29H37FN2O — CID 22161202

IUPAC5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CC(C)C)cc3)cn2)cc1
InChIInChI=1S/C29H37FN2O/c1-4-5-6-7-8-9-23-10-12-25(13-11-23)29-31-19-26(20-32-29)24-14-16-28(17-15-24)33-21-27(30)18-22(2)3/h10-17,19-20,22,27H,4-9,18,21H2,1-3H3
InChIKeyMMQUCUSCPJEUKE-UHFFFAOYSA-N
MW448.63 g/mol
LogP8.09
Rot. Bonds13

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

5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine (PubChem CID 22161202) has the molecular formula C29H37FN2O and a molecular weight of 448.63 g/mol. Its IUPAC name is 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
PubChem CID22161202
Molecular FormulaC29H37FN2O
Molecular Weight448.63 g/mol
Exact Mass448.29
IUPAC Name5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CC(C)C)cc3)cn2)cc1
InChIInChI=1S/C29H37FN2O/c1-4-5-6-7-8-9-23-10-12-25(13-11-23)29-31-19-26(20-32-29)24-14-16-28(17-15-24)33-21-27(30)18-22(2)3/h10-17,19-20,22,27H,4-9,18,21H2,1-3H3
InChIKeyMMQUCUSCPJEUKE-UHFFFAOYSA-N
XLogP8.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 58.09
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-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
CID 54563076
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine
CID 54220564
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine?
The IUPAC name of 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine (CID 22161202) is 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine.
What is the SMILES notation for 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine?
The canonical SMILES for 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine is CCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CC(C)C)cc3)cn2)cc1.
What is the InChIKey of 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine?
The InChIKey is MMQUCUSCPJEUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O/c1-4-5-6-7-8-9-23-10-12-25(13-11-23)29-31-19-26(20-32-29)24-14-16-28(17-15-24)33-21-27(30)18-22(2)3/h10-17,19-20,22,27H,4-9,18,21H2,1-3H3.
What are the key properties of 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine?
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine has a molecular weight of 448.63 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine is sourced from PubChem (CID 22161202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).