ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate

C13H18N4O3S — CID 3243036

IUPACethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C13H18N4O3S/c1-2-20-13(19)17-8-6-16(7-9-17)11(18)10-21-12-14-4-3-5-15-12/h3-5H,2,6-10H2,1H3
InChIKeySKRDOLPYLFWOGB-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.87
Rot. Bonds4

About ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate

ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate (PubChem CID 3243036) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate
PubChem CID3243036
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C13H18N4O3S/c1-2-20-13(19)17-8-6-16(7-9-17)11(18)10-21-12-14-4-3-5-15-12/h3-5H,2,6-10H2,1H3
InChIKeySKRDOLPYLFWOGB-UHFFFAOYSA-N
XLogP0.87
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate (CID 3243036) is ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2ncccn2)CC1.
What is the InChIKey of ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate?
The InChIKey is SKRDOLPYLFWOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-2-20-13(19)17-8-6-16(7-9-17)11(18)10-21-12-14-4-3-5-15-12/h3-5H,2,6-10H2,1H3.
What are the key properties of ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate?
ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-pyrimidin-2-ylsulfanylacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 3243036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).