2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine

C24H27F2N3O — CID 54233205

IUPAC2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(-c3ccc(C)nc3)cn2)c(F)c1F
InChIInChI=1S/C24H27F2N3O/c1-3-4-5-6-7-8-13-30-21-12-11-20(22(25)23(21)26)24-28-15-19(16-29-24)18-10-9-17(2)27-14-18/h9-12,14-16H,3-8,13H2,1-2H3
InChIKeyQKSIEQCEKOWZBH-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.53
Rot. Bonds10

About 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine

2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine (PubChem CID 54233205) has the molecular formula C24H27F2N3O and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine
PubChem CID54233205
Molecular FormulaC24H27F2N3O
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(-c3ccc(C)nc3)cn2)c(F)c1F
InChIInChI=1S/C24H27F2N3O/c1-3-4-5-6-7-8-13-30-21-12-11-20(22(25)23(21)26)24-28-15-19(16-29-24)18-10-9-17(2)27-14-18/h9-12,14-16H,3-8,13H2,1-2H3
InChIKeyQKSIEQCEKOWZBH-UHFFFAOYSA-N
XLogP6.53
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine?
The IUPAC name of 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine (CID 54233205) is 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine.
What is the SMILES notation for 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine?
The canonical SMILES for 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(-c3ccc(C)nc3)cn2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine?
The InChIKey is QKSIEQCEKOWZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O/c1-3-4-5-6-7-8-13-30-21-12-11-20(22(25)23(21)26)24-28-15-19(16-29-24)18-10-9-17(2)27-14-18/h9-12,14-16H,3-8,13H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine?
2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine has a molecular weight of 411.50 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-octoxyphenyl)-5-(6-methyl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 54233205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).