[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C14H20N4O5S — CID 42956409

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1)c1ncccn1
InChIInChI=1S/C14H20N4O5S/c1-17(14-15-5-3-6-16-14)8-13(20)23-9-12(19)18(2)11-4-7-24(21,22)10-11/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyMAXGVAMYUJPARJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP-0.90
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 42956409) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID42956409
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1)c1ncccn1
InChIInChI=1S/C14H20N4O5S/c1-17(14-15-5-3-6-16-14)8-13(20)23-9-12(19)18(2)11-4-7-24(21,22)10-11/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyMAXGVAMYUJPARJ-UHFFFAOYSA-N
XLogP-0.90
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate with MolForge

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Related Compounds

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602691
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593847
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7918901
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3587605
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984144
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2672919
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156062
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 42956409) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is CN(CC(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1)c1ncccn1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is MAXGVAMYUJPARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-17(14-15-5-3-6-16-14)8-13(20)23-9-12(19)18(2)11-4-7-24(21,22)10-11/h3,5-6,11H,4,7-10H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 356.40 g/mol, XLogP of -0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 42956409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).