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

C26H31FN2O2 — CID 54271769

IUPAC5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine
SMILESCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1
InChIInChI=1S/C26H31FN2O2/c1-4-5-14-30-24-10-6-20(7-11-24)22-16-28-26(29-17-22)21-8-12-25(13-9-21)31-18-23(27)15-19(2)3/h6-13,16-17,19,23H,4-5,14-15,18H2,1-3H3
InChIKeyRKQKEPAWXDMWEO-UHFFFAOYSA-N
MW422.54 g/mol
LogP6.75
Rot. Bonds11

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

5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine (PubChem CID 54271769) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine
PubChem CID54271769
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine
SMILESCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1
InChIInChI=1S/C26H31FN2O2/c1-4-5-14-30-24-10-6-20(7-11-24)22-16-28-26(29-17-22)21-8-12-25(13-9-21)31-18-23(27)15-19(2)3/h6-13,16-17,19,23H,4-5,14-15,18H2,1-3H3
InChIKeyRKQKEPAWXDMWEO-UHFFFAOYSA-N
XLogP6.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 56.75
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-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine
CID 54220564
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
CID 54563076
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
5-(2-fluoro-4-methylpentoxy)-2-(4-heptoxyphenyl)pyridine
CID 139772028
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine?
The IUPAC name of 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine (CID 54271769) is 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine?
The canonical SMILES for 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine is CCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine?
The InChIKey is RKQKEPAWXDMWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-4-5-14-30-24-10-6-20(7-11-24)22-16-28-26(29-17-22)21-8-12-25(13-9-21)31-18-23(27)15-19(2)3/h6-13,16-17,19,23H,4-5,14-15,18H2,1-3H3.
What are the key properties of 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine?
5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine has a molecular weight of 422.54 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine is sourced from PubChem (CID 54271769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).