2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine

C28H42F2N2O — CID 18697117

IUPAC2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCC(F)C(F)CCCCC)cn2)cc1
InChIInChI=1S/C28H42F2N2O/c1-3-5-7-8-9-10-11-13-14-23-16-18-24(19-17-23)28-31-20-25(21-32-28)33-22-27(30)26(29)15-12-6-4-2/h16-21,26-27H,3-15,22H2,1-2H3
InChIKeyOQNIMHFFFARJMD-UHFFFAOYSA-N
MW460.65 g/mol
LogP8.46
Rot. Bonds18

About 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine

2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine (PubChem CID 18697117) has the molecular formula C28H42F2N2O and a molecular weight of 460.65 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine
PubChem CID18697117
Molecular FormulaC28H42F2N2O
Molecular Weight460.65 g/mol
Exact Mass460.33
IUPAC Name2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2ncc(OCC(F)C(F)CCCCC)cn2)cc1
InChIInChI=1S/C28H42F2N2O/c1-3-5-7-8-9-10-11-13-14-23-16-18-24(19-17-23)28-31-20-25(21-32-28)33-22-27(30)26(29)15-12-6-4-2/h16-21,26-27H,3-15,22H2,1-2H3
InChIKeyOQNIMHFFFARJMD-UHFFFAOYSA-N
XLogP8.46
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 58.46
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-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
CID 139670464
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
CID 139670467
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
CID 18697154
5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072
5-(2-fluoro-4-methyloctoxy)-2-(4-nonylphenyl)pyrimidine
CID 18696807
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
5-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020
2-(4-decylphenyl)-5-(2-fluoro-5-methyloctoxy)pyrimidine
CID 18697345
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine (CID 18697117) is 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine is CCCCCCCCCCc1ccc(-c2ncc(OCC(F)C(F)CCCCC)cn2)cc1.
What is the InChIKey of 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine?
The InChIKey is OQNIMHFFFARJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F2N2O/c1-3-5-7-8-9-10-11-13-14-23-16-18-24(19-17-23)28-31-20-25(21-32-28)33-22-27(30)26(29)15-12-6-4-2/h16-21,26-27H,3-15,22H2,1-2H3.
What are the key properties of 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine?
2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine has a molecular weight of 460.65 g/mol, XLogP of 8.46, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine is sourced from PubChem (CID 18697117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).