ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate

C12H17FN4O2S — CID 10470079

IUPACethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(F)c(SC)n2)CC1
InChIInChI=1S/C12H17FN4O2S/c1-3-19-12(18)17-6-4-16(5-7-17)11-14-8-9(13)10(15-11)20-2/h8H,3-7H2,1-2H3
InChIKeyXWNPFJZDCJJNKF-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.62
Rot. Bonds3

About ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate

ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 10470079) has the molecular formula C12H17FN4O2S and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID10470079
Molecular FormulaC12H17FN4O2S
Molecular Weight300.36 g/mol
Exact Mass300.11
IUPAC Nameethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(F)c(SC)n2)CC1
InChIInChI=1S/C12H17FN4O2S/c1-3-19-12(18)17-6-4-16(5-7-17)11-14-8-9(13)10(15-11)20-2/h8H,3-7H2,1-2H3
InChIKeyXWNPFJZDCJJNKF-UHFFFAOYSA-N
XLogP1.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[(pyrimidin-2-ylthio)acetyl]piperazine-1-carboxylate
CID 3243036
Ethyl 4-(5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 10264288
2-(t-butyloxycarbonyl)-5-(5-fluoro-4-methylthio-2-pyrimidinyl)-(1S,4S)-2,5-diazabicyclo[2.2.1]heptane
CID 15729879
tert-butyl (1R,4R)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15729880
8-(5-Fluoro-4-methylsulfanylpyrimidin-2-yl)-8-aza-5-azoniaspiro[4.5]decane
CID 20278193
2-Ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid
CID 67923913
3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302743
4-(5-Fluoro-pyrimidin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71303126
Ethyl 4-(2-amino-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 84206627
tert-butyl (3S)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031826
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031827
Ethyl 4-(5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 175650880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate (CID 10470079) is ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(F)c(SC)n2)CC1.
What is the InChIKey of ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is XWNPFJZDCJJNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2S/c1-3-19-12(18)17-6-4-16(5-7-17)11-14-8-9(13)10(15-11)20-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate?
ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 10470079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).