ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C16H24N4O3S — CID 27792189

IUPACethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)nc1N
InChIInChI=1S/C16H24N4O3S/c1-4-23-15(22)12-6-18-16(19-14(12)17)24-9-13(21)20-7-10(2)5-11(3)8-20/h6,10-11H,4-5,7-9H2,1-3H3,(H2,17,18,19)/t10-,11+
InChIKeyJMVRFNDTGWNIMN-PHIMTYICSA-N
MW352.46 g/mol
LogP1.83
Rot. Bonds5

About ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 27792189) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID27792189
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Nameethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)nc1N
InChIInChI=1S/C16H24N4O3S/c1-4-23-15(22)12-6-18-16(19-14(12)17)24-9-13(21)20-7-10(2)5-11(3)8-20/h6,10-11H,4-5,7-9H2,1-3H3,(H2,17,18,19)/t10-,11+
InChIKeyJMVRFNDTGWNIMN-PHIMTYICSA-N
XLogP1.83
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

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CID 30250164
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ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 27792189) is ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2C[C@H](C)C[C@H](C)C2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is JMVRFNDTGWNIMN-PHIMTYICSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-4-23-15(22)12-6-18-16(19-14(12)17)24-9-13(21)20-7-10(2)5-11(3)8-20/h6,10-11H,4-5,7-9H2,1-3H3,(H2,17,18,19)/t10-,11+.
What are the key properties of ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 1.83, 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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 27792189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).