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

C15H22N4O3S — CID 861802

IUPACethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCC[C@@H](C)C2)nc1N
InChIInChI=1S/C15H22N4O3S/c1-3-22-14(21)11-7-17-15(18-13(11)16)23-9-12(20)19-6-4-5-10(2)8-19/h7,10H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t10-/m1/s1
InChIKeyAFHAZUPRKIOAQA-SNVBAGLBSA-N
MW338.43 g/mol
LogP1.59
Rot. Bonds5

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

ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 861802) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID861802
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Nameethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCC[C@@H](C)C2)nc1N
InChIInChI=1S/C15H22N4O3S/c1-3-22-14(21)11-7-17-15(18-13(11)16)23-9-12(20)19-6-4-5-10(2)8-19/h7,10H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t10-/m1/s1
InChIKeyAFHAZUPRKIOAQA-SNVBAGLBSA-N
XLogP1.59
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 27792189
ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 115279921
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1163095
ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 166220513
ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 30250164
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-[(5-methyloxolan-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 103134857
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 861802) is ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2CCC[C@@H](C)C2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is AFHAZUPRKIOAQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-3-22-14(21)11-7-17-15(18-13(11)16)23-9-12(20)19-6-4-5-10(2)8-19/h7,10H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t10-/m1/s1.
What are the key properties of ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 1.59, 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-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 861802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).