2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine

C23H23FN2O2S — CID 3678558

IUPAC2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine
SMILESCc1cc(-c2ccccc2)nc(SCCCC2(c3ccc(F)cc3)OCCO2)n1
InChIInChI=1S/C23H23FN2O2S/c1-17-16-21(18-6-3-2-4-7-18)26-22(25-17)29-15-5-12-23(27-13-14-28-23)19-8-10-20(24)11-9-19/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyOLPKNYCYHGHCTR-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.36
Rot. Bonds7

About 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine

2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine (PubChem CID 3678558) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine
PubChem CID3678558
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine
SMILESCc1cc(-c2ccccc2)nc(SCCCC2(c3ccc(F)cc3)OCCO2)n1
InChIInChI=1S/C23H23FN2O2S/c1-17-16-21(18-6-3-2-4-7-18)26-22(25-17)29-15-5-12-23(27-13-14-28-23)19-8-10-20(24)11-9-19/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyOLPKNYCYHGHCTR-UHFFFAOYSA-N
XLogP5.36
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine (CID 3678558) is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine is Cc1cc(-c2ccccc2)nc(SCCCC2(c3ccc(F)cc3)OCCO2)n1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine?
The InChIKey is OLPKNYCYHGHCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-17-16-21(18-6-3-2-4-7-18)26-22(25-17)29-15-5-12-23(27-13-14-28-23)19-8-10-20(24)11-9-19/h2-4,6-11,16H,5,12-15H2,1H3.
What are the key properties of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine?
2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine has a molecular weight of 410.51 g/mol, XLogP of 5.36, 7 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]-4-methyl-6-phenylpyrimidine is sourced from PubChem (CID 3678558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).