4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine

C9H12F2N2S — CID 91558844

IUPAC4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine
SMILESCc1ncnc(SCCC(F)F)c1C
InChIInChI=1S/C9H12F2N2S/c1-6-7(2)12-5-13-9(6)14-4-3-8(10)11/h5,8H,3-4H2,1-2H3
InChIKeyIQANVIGDHYGJEH-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.84
Rot. Bonds4

About 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine

4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine (PubChem CID 91558844) has the molecular formula C9H12F2N2S and a molecular weight of 218.27 g/mol. Its IUPAC name is 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine
PubChem CID91558844
Molecular FormulaC9H12F2N2S
Molecular Weight218.27 g/mol
Exact Mass218.07
IUPAC Name4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine
SMILESCc1ncnc(SCCC(F)F)c1C
InChIInChI=1S/C9H12F2N2S/c1-6-7(2)12-5-13-9(6)14-4-3-8(10)11/h5,8H,3-4H2,1-2H3
InChIKeyIQANVIGDHYGJEH-UHFFFAOYSA-N
XLogP2.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine 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 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine?
The IUPAC name of 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine (CID 91558844) is 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine.
What is the SMILES notation for 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine?
The canonical SMILES for 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine is Cc1ncnc(SCCC(F)F)c1C.
What is the InChIKey of 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine?
The InChIKey is IQANVIGDHYGJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2S/c1-6-7(2)12-5-13-9(6)14-4-3-8(10)11/h5,8H,3-4H2,1-2H3.
What are the key properties of 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine?
4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine has a molecular weight of 218.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropropylsulfanyl)-5,6-dimethylpyrimidine is sourced from PubChem (CID 91558844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).