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

C14H13FN2O2S — CID 70326542

IUPAC4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine
SMILESCSc1ncc(C2OC(C)O2)c(-c2ccccc2F)n1
InChIInChI=1S/C14H13FN2O2S/c1-8-18-13(19-8)10-7-16-14(20-2)17-12(10)9-5-3-4-6-11(9)15/h3-8,13H,1-2H3
InChIKeySMBFUNLHMXTTOE-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.40
Rot. Bonds3

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

4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine (PubChem CID 70326542) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine
PubChem CID70326542
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine
SMILESCSc1ncc(C2OC(C)O2)c(-c2ccccc2F)n1
InChIInChI=1S/C14H13FN2O2S/c1-8-18-13(19-8)10-7-16-14(20-2)17-12(10)9-5-3-4-6-11(9)15/h3-8,13H,1-2H3
InChIKeySMBFUNLHMXTTOE-UHFFFAOYSA-N
XLogP3.40
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.40
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-methylsulfanylpyrimidine?
The IUPAC name of 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine (CID 70326542) is 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine is CSc1ncc(C2OC(C)O2)c(-c2ccccc2F)n1.
What is the InChIKey of 4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine?
The InChIKey is SMBFUNLHMXTTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-8-18-13(19-8)10-7-16-14(20-2)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-methylsulfanylpyrimidine?
4-(2-fluorophenyl)-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine has a molecular weight of 292.34 g/mol, XLogP of 3.40, 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-methylsulfanylpyrimidine is sourced from PubChem (CID 70326542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).