methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate

C14H12BrFN2O2S — CID 67286299

IUPACmethyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ncnc(C(C)Br)c1F
InChIInChI=1S/C14H12BrFN2O2S/c1-8(15)12-11(16)13(18-7-17-12)21-10-6-4-3-5-9(10)14(19)20-2/h3-8H,1-2H3
InChIKeyWHXZKSNKDJULNN-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.01
Rot. Bonds4

About methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate

methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate (PubChem CID 67286299) has the molecular formula C14H12BrFN2O2S and a molecular weight of 371.23 g/mol. Its IUPAC name is methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate
PubChem CID67286299
Molecular FormulaC14H12BrFN2O2S
Molecular Weight371.23 g/mol
Exact Mass369.98
IUPAC Namemethyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ncnc(C(C)Br)c1F
InChIInChI=1S/C14H12BrFN2O2S/c1-8(15)12-11(16)13(18-7-17-12)21-10-6-4-3-5-9(10)14(19)20-2/h3-8H,1-2H3
InChIKeyWHXZKSNKDJULNN-UHFFFAOYSA-N
XLogP4.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate (CID 67286299) is methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1ncnc(C(C)Br)c1F.
What is the InChIKey of methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate?
The InChIKey is WHXZKSNKDJULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2S/c1-8(15)12-11(16)13(18-7-17-12)21-10-6-4-3-5-9(10)14(19)20-2/h3-8H,1-2H3.
What are the key properties of methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate?
methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate has a molecular weight of 371.23 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(1-bromoethyl)-5-fluoropyrimidin-4-yl]sulfanylbenzoate is sourced from PubChem (CID 67286299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).