2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine

C16H17FN2O2S — CID 3414785

IUPAC2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine
SMILESFc1ccc(C2(CCCSc3ncccn3)OCCO2)cc1
InChIInChI=1S/C16H17FN2O2S/c17-14-5-3-13(4-6-14)16(20-10-11-21-16)7-1-12-22-15-18-8-2-9-19-15/h2-6,8-9H,1,7,10-12H2
InChIKeyLDYJSYLLYFHMIA-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.39
Rot. Bonds6

About 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine

2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine (PubChem CID 3414785) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine
PubChem CID3414785
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine
SMILESFc1ccc(C2(CCCSc3ncccn3)OCCO2)cc1
InChIInChI=1S/C16H17FN2O2S/c17-14-5-3-13(4-6-14)16(20-10-11-21-16)7-1-12-22-15-18-8-2-9-19-15/h2-6,8-9H,1,7,10-12H2
InChIKeyLDYJSYLLYFHMIA-UHFFFAOYSA-N
XLogP3.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]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-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine (CID 3414785) is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine is Fc1ccc(C2(CCCSc3ncccn3)OCCO2)cc1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine?
The InChIKey is LDYJSYLLYFHMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c17-14-5-3-13(4-6-14)16(20-10-11-21-16)7-1-12-22-15-18-8-2-9-19-15/h2-6,8-9H,1,7,10-12H2.
What are the key properties of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine?
2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine has a molecular weight of 320.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine is sourced from PubChem (CID 3414785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).