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

C29H37FN2O2 — CID 54563076

IUPAC2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1
InChIInChI=1S/C29H37FN2O2/c1-4-5-6-7-8-17-33-27-13-9-23(10-14-27)25-19-31-29(32-20-25)24-11-15-28(16-12-24)34-21-26(30)18-22(2)3/h9-16,19-20,22,26H,4-8,17-18,21H2,1-3H3
InChIKeyZRXATFAFVIHGKE-UHFFFAOYSA-N
MW464.63 g/mol
LogP7.92
Rot. Bonds14

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

2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine (PubChem CID 54563076) has the molecular formula C29H37FN2O2 and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
PubChem CID54563076
Molecular FormulaC29H37FN2O2
Molecular Weight464.63 g/mol
Exact Mass464.28
IUPAC Name2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1
InChIInChI=1S/C29H37FN2O2/c1-4-5-6-7-8-17-33-27-13-9-23(10-14-27)25-19-31-29(32-20-25)24-11-15-28(16-12-24)34-21-26(30)18-22(2)3/h9-16,19-20,22,26H,4-8,17-18,21H2,1-3H3
InChIKeyZRXATFAFVIHGKE-UHFFFAOYSA-N
XLogP7.92
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.92
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
5-(4-butoxyphenyl)-2-[4-(2-fluoro-4-methylpentoxy)phenyl]pyrimidine
CID 54271769
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
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
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-(2-fluoro-4-methylpentoxy)-2-(4-heptoxyphenyl)pyridine
CID 139772028
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine?
The IUPAC name of 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine (CID 54563076) is 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine?
The canonical SMILES for 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine is CCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1.
What is the InChIKey of 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine?
The InChIKey is ZRXATFAFVIHGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O2/c1-4-5-6-7-8-17-33-27-13-9-23(10-14-27)25-19-31-29(32-20-25)24-11-15-28(16-12-24)34-21-26(30)18-22(2)3/h9-16,19-20,22,26H,4-8,17-18,21H2,1-3H3.
What are the key properties of 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine?
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine has a molecular weight of 464.63 g/mol, XLogP of 7.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine is sourced from PubChem (CID 54563076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).