ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate

C14H20N4O3S — CID 864483

IUPACethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCCCC2)nc1N
InChIInChI=1S/C14H20N4O3S/c1-2-21-13(20)10-8-16-14(17-12(10)15)22-9-11(19)18-6-4-3-5-7-18/h8H,2-7,9H2,1H3,(H2,15,16,17)
InChIKeyXWCSFXJBWLENAW-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.34
Rot. Bonds5

About ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 864483) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
PubChem CID864483
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Nameethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCCCC2)nc1N
InChIInChI=1S/C14H20N4O3S/c1-2-21-13(20)10-8-16-14(17-12(10)15)22-9-11(19)18-6-4-3-5-7-18/h8H,2-7,9H2,1H3,(H2,15,16,17)
InChIKeyXWCSFXJBWLENAW-UHFFFAOYSA-N
XLogP1.34
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 27792189
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CID 1163095
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CID 78906339
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ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate (CID 864483) is ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2CCCCC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is XWCSFXJBWLENAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-2-21-13(20)10-8-16-14(17-12(10)15)22-9-11(19)18-6-4-3-5-7-18/h8H,2-7,9H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 864483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).