ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C18H26N4O6S2 — CID 16560468

IUPACethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)nc1N
InChIInChI=1S/C18H26N4O6S2/c1-2-27-17(24)14-8-20-18(21-16(14)19)29-10-15(23)22(9-13-4-3-6-28-13)12-5-7-30(25,26)11-12/h8,12-13H,2-7,9-11H2,1H3,(H2,19,20,21)
InChIKeyXLGYAIQIUPDZKF-UHFFFAOYSA-N
MW458.56 g/mol
LogP0.52
Rot. Bonds8

About ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 16560468) has the molecular formula C18H26N4O6S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID16560468
Molecular FormulaC18H26N4O6S2
Molecular Weight458.56 g/mol
Exact Mass458.13
IUPAC Nameethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)nc1N
InChIInChI=1S/C18H26N4O6S2/c1-2-27-17(24)14-8-20-18(21-16(14)19)29-10-15(23)22(9-13-4-3-6-28-13)12-5-7-30(25,26)11-12/h8,12-13H,2-7,9-11H2,1H3,(H2,19,20,21)
InChIKeyXLGYAIQIUPDZKF-UHFFFAOYSA-N
XLogP0.52
TPSA141.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-(oxan-2-ylmethylsulfanyl)pyrimidine-5-carboxylate
CID 42988583
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8890907
ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1163095
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41170706
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40987402
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43015905
[2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 51565389
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409815
[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 18204404
2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 24591698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 16560468) is ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is XLGYAIQIUPDZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6S2/c1-2-27-17(24)14-8-20-18(21-16(14)19)29-10-15(23)22(9-13-4-3-6-28-13)12-5-7-30(25,26)11-12/h8,12-13H,2-7,9-11H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 0.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 16560468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).