ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C11H14N4O5S — CID 78906305

IUPACethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)NC(=O)OC)nc1N
InChIInChI=1S/C11H14N4O5S/c1-3-20-9(17)6-4-13-10(15-8(6)12)21-5-7(16)14-11(18)19-2/h4H,3,5H2,1-2H3,(H2,12,13,15)(H,14,16,18)
InChIKeyWYZHVCYSLJABSU-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.21
Rot. Bonds5

About ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 78906305) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID78906305
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Nameethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)NC(=O)OC)nc1N
InChIInChI=1S/C11H14N4O5S/c1-3-20-9(17)6-4-13-10(15-8(6)12)21-5-7(16)14-11(18)19-2/h4H,3,5H2,1-2H3,(H2,12,13,15)(H,14,16,18)
InChIKeyWYZHVCYSLJABSU-UHFFFAOYSA-N
XLogP0.21
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123906
ethyl 4-amino-2-[2-[2-[2-(4-ethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3168419
diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 31830549
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 17336731
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40574640
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16601512
ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 603916

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 78906305) is ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)NC(=O)OC)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is WYZHVCYSLJABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-3-20-9(17)6-4-13-10(15-8(6)12)21-5-7(16)14-11(18)19-2/h4H,3,5H2,1-2H3,(H2,12,13,15)(H,14,16,18).
What are the key properties of ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 78906305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).