2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine

C35H49FN2O — CID 22161084

IUPAC2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-13-14-16-29-18-20-31(21-19-29)35-37-26-32(27-38-35)30-22-24-34(25-23-30)39-28-33(36)17-15-12-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3
InChIKeyHPHYHRXAXLWZDA-UHFFFAOYSA-N
MW532.79 g/mol
LogP10.57
Rot. Bonds20

About 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine

2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine (PubChem CID 22161084) has the molecular formula C35H49FN2O and a molecular weight of 532.79 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
PubChem CID22161084
Molecular FormulaC35H49FN2O
Molecular Weight532.79 g/mol
Exact Mass532.38
IUPAC Name2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CCCCCCC)cc3)cn2)cc1
InChIInChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-13-14-16-29-18-20-31(21-19-29)35-37-26-32(27-38-35)30-22-24-34(25-23-30)39-28-33(36)17-15-12-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3
InChIKeyHPHYHRXAXLWZDA-UHFFFAOYSA-N
XLogP10.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 510.57
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-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
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
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine (CID 22161084) is 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)CCCCCCC)cc3)cn2)cc1.
What is the InChIKey of 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine?
The InChIKey is HPHYHRXAXLWZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN2O/c1-3-5-7-9-10-11-13-14-16-29-18-20-31(21-19-29)35-37-26-32(27-38-35)30-22-24-34(25-23-30)39-28-33(36)17-15-12-8-6-4-2/h18-27,33H,3-17,28H2,1-2H3.
What are the key properties of 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine?
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine has a molecular weight of 532.79 g/mol, XLogP of 10.57, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine is sourced from PubChem (CID 22161084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).