ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C12H16N4O3S — CID 115279921

IUPACethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCC2)nc1N
InChIInChI=1S/C12H16N4O3S/c1-2-19-11(18)8-6-14-12(15-10(8)13)20-7-9(17)16-4-3-5-16/h6H,2-5,7H2,1H3,(H2,13,14,15)
InChIKeyFAIIPCFIQLRUSA-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.56
Rot. Bonds5

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

ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 115279921) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID115279921
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Nameethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCC2)nc1N
InChIInChI=1S/C12H16N4O3S/c1-2-19-11(18)8-6-14-12(15-10(8)13)20-7-9(17)16-4-3-5-16/h6H,2-5,7H2,1H3,(H2,13,14,15)
InChIKeyFAIIPCFIQLRUSA-UHFFFAOYSA-N
XLogP0.56
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 27792189
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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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-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 115279921) is ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2CCC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is FAIIPCFIQLRUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-2-19-11(18)8-6-14-12(15-10(8)13)20-7-9(17)16-4-3-5-16/h6H,2-5,7H2,1H3,(H2,13,14,15).
What are the key properties of ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 0.56, 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-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 115279921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).