4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine

C14H13FN2O3S — CID 70326559

IUPAC4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine
SMILESCC1OC(c2cnc(S(C)=O)nc2-c2ccccc2F)O1
InChIInChI=1S/C14H13FN2O3S/c1-8-19-13(20-8)10-7-16-14(21(2)18)17-12(10)9-5-3-4-6-11(9)15/h3-8,13H,1-2H3
InChIKeyQBLQUXRDWAFIAJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.41
Rot. Bonds3

About 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine

4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine (PubChem CID 70326559) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine.

Molecular Properties

Compound Name4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine
PubChem CID70326559
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine
SMILESCC1OC(c2cnc(S(C)=O)nc2-c2ccccc2F)O1
InChIInChI=1S/C14H13FN2O3S/c1-8-19-13(20-8)10-7-16-14(21(2)18)17-12(10)9-5-3-4-6-11(9)15/h3-8,13H,1-2H3
InChIKeyQBLQUXRDWAFIAJ-UHFFFAOYSA-N
XLogP2.41
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine?
The IUPAC name of 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine (CID 70326559) is 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine.
What is the SMILES notation for 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine?
The canonical SMILES for 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine is CC1OC(c2cnc(S(C)=O)nc2-c2ccccc2F)O1.
What is the InChIKey of 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine?
The InChIKey is QBLQUXRDWAFIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8-19-13(20-8)10-7-16-14(21(2)18)17-12(10)9-5-3-4-6-11(9)15/h3-8,13H,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine?
4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine has a molecular weight of 308.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfinylpyrimidine is sourced from PubChem (CID 70326559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).