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

C30H39FN2O2 — CID 54220564

IUPAC2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1
InChIInChI=1S/C30H39FN2O2/c1-4-5-6-7-8-9-18-34-28-14-10-24(11-15-28)26-20-32-30(33-21-26)25-12-16-29(17-13-25)35-22-27(31)19-23(2)3/h10-17,20-21,23,27H,4-9,18-19,22H2,1-3H3
InChIKeyQCHGVLPQTCOHHX-UHFFFAOYSA-N
MW478.65 g/mol
LogP8.31
Rot. Bonds15

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

2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine (PubChem CID 54220564) has the molecular formula C30H39FN2O2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine
PubChem CID54220564
Molecular FormulaC30H39FN2O2
Molecular Weight478.65 g/mol
Exact Mass478.30
IUPAC Name2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1
InChIInChI=1S/C30H39FN2O2/c1-4-5-6-7-8-9-18-34-28-14-10-24(11-15-28)26-20-32-30(33-21-26)25-12-16-29(17-13-25)35-22-27(31)19-23(2)3/h10-17,20-21,23,27H,4-9,18-19,22H2,1-3H3
InChIKeyQCHGVLPQTCOHHX-UHFFFAOYSA-N
XLogP8.31
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 58.31
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-heptoxyphenyl)pyrimidine
CID 54563076
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-nonylphenyl)pyrimidine
CID 22161258

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine?
The IUPAC name of 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine (CID 54220564) is 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine?
The canonical SMILES for 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CC(C)C)cc3)nc2)cc1.
What is the InChIKey of 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine?
The InChIKey is QCHGVLPQTCOHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O2/c1-4-5-6-7-8-9-18-34-28-14-10-24(11-15-28)26-20-32-30(33-21-26)25-12-16-29(17-13-25)35-22-27(31)19-23(2)3/h10-17,20-21,23,27H,4-9,18-19,22H2,1-3H3.
What are the key properties of 2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine?
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine has a molecular weight of 478.65 g/mol, XLogP of 8.31, 15 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-octoxyphenyl)pyrimidine is sourced from PubChem (CID 54220564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).