methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate

C17H19FN2O2S — CID 23227007

IUPACmethyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccccc1F)c1cncnc1SC
InChIInChI=1S/C17H19FN2O2S/c1-17(2,16(21)22-3)14(11-7-5-6-8-13(11)18)12-9-19-10-20-15(12)23-4/h5-10,14H,1-4H3
InChIKeyBBCGFQBOKRHVRI-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.67
Rot. Bonds5

About methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate

methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 23227007) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID23227007
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Namemethyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCOC(=O)C(C)(C)C(c1ccccc1F)c1cncnc1SC
InChIInChI=1S/C17H19FN2O2S/c1-17(2,16(21)22-3)14(11-7-5-6-8-13(11)18)12-9-19-10-20-15(12)23-4/h5-10,14H,1-4H3
InChIKeyBBCGFQBOKRHVRI-UHFFFAOYSA-N
XLogP3.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate (CID 23227007) is methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate is COC(=O)C(C)(C)C(c1ccccc1F)c1cncnc1SC.
What is the InChIKey of methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is BBCGFQBOKRHVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-17(2,16(21)22-3)14(11-7-5-6-8-13(11)18)12-9-19-10-20-15(12)23-4/h5-10,14H,1-4H3.
What are the key properties of methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate?
methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 334.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 23227007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).