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

C12H17FN4O2S — CID 67923913

IUPAC2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid
SMILESCCC1CN(c2ncc(F)c(SC)n2)CCN1C(=O)O
InChIInChI=1S/C12H17FN4O2S/c1-3-8-7-16(4-5-17(8)12(18)19)11-14-6-9(13)10(15-11)20-2/h6,8H,3-5,7H2,1-2H3,(H,18,19)
InChIKeySCZFFHTYYQISNF-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.92
Rot. Bonds3

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

2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid (PubChem CID 67923913) has the molecular formula C12H17FN4O2S and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid
PubChem CID67923913
Molecular FormulaC12H17FN4O2S
Molecular Weight300.36 g/mol
Exact Mass300.11
IUPAC Name2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid
SMILESCCC1CN(c2ncc(F)c(SC)n2)CCN1C(=O)O
InChIInChI=1S/C12H17FN4O2S/c1-3-8-7-16(4-5-17(8)12(18)19)11-14-6-9(13)10(15-11)20-2/h6,8H,3-5,7H2,1-2H3,(H,18,19)
InChIKeySCZFFHTYYQISNF-UHFFFAOYSA-N
XLogP1.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid (CID 67923913) is 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid is CCC1CN(c2ncc(F)c(SC)n2)CCN1C(=O)O.
What is the InChIKey of 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid?
The InChIKey is SCZFFHTYYQISNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2S/c1-3-8-7-16(4-5-17(8)12(18)19)11-14-6-9(13)10(15-11)20-2/h6,8H,3-5,7H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid?
2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67923913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).