ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate

C15H15FN2O2S — CID 102972384

IUPACethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSc2ccccc2F)nc1C
InChIInChI=1S/C15H15FN2O2S/c1-3-20-15(19)11-8-17-14(18-10(11)2)9-21-13-7-5-4-6-12(13)16/h4-8H,3,9H2,1-2H3
InChIKeyXBJMIMHFTWYJKV-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.39
Rot. Bonds5

About ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate

ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate (PubChem CID 102972384) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate
PubChem CID102972384
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSc2ccccc2F)nc1C
InChIInChI=1S/C15H15FN2O2S/c1-3-20-15(19)11-8-17-14(18-10(11)2)9-21-13-7-5-4-6-12(13)16/h4-8H,3,9H2,1-2H3
InChIKeyXBJMIMHFTWYJKV-UHFFFAOYSA-N
XLogP3.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473
2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66052139
1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone
CID 66099087
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanone
CID 66155070
[2-[(2-fluorophenyl)sulfanylmethyl]-5-methylpyrimidin-4-yl]methanamine
CID 114245147
ethyl 2-(2-amino-2-oxoethyl)-4-methylpyrimidine-5-carboxylate
CID 102972424
4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66053685
ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate
CID 102972476
ethyl 2-(2-methoxypropyl)-4-methylpyrimidine-5-carboxylate
CID 102972537
ethyl 2-[methoxy(phenyl)methyl]-4-methylpyrimidine-5-carboxylate
CID 102972511
ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 102972374
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloropyrimidine-5-carboxylate
CID 10337843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate (CID 102972384) is ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(CSc2ccccc2F)nc1C.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate?
The InChIKey is XBJMIMHFTWYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-3-20-15(19)11-8-17-14(18-10(11)2)9-21-13-7-5-4-6-12(13)16/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).