ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

C17H27N5O4S — CID 112874583

IUPACethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(N(C)C3CCS(=O)(=O)C3)nc(C)n2)CC1
InChIInChI=1S/C17H27N5O4S/c1-4-26-17(23)22-8-6-21(7-9-22)16-11-15(18-13(2)19-16)20(3)14-5-10-27(24,25)12-14/h11,14H,4-10,12H2,1-3H3
InChIKeyVVJITAWGFPVKLS-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.69
Rot. Bonds4

About ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112874583) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112874583
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(N(C)C3CCS(=O)(=O)C3)nc(C)n2)CC1
InChIInChI=1S/C17H27N5O4S/c1-4-26-17(23)22-8-6-21(7-9-22)16-11-15(18-13(2)19-16)20(3)14-5-10-27(24,25)12-14/h11,14H,4-10,12H2,1-3H3
InChIKeyVVJITAWGFPVKLS-UHFFFAOYSA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870856
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914842
ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112897565
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-4-carboxamide
CID 109362544
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858
6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112867879
N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine
CID 112858053
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527015
ethyl 4-[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870224
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372528
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895965
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870544

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 112874583) is ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(N(C)C3CCS(=O)(=O)C3)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is VVJITAWGFPVKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-4-26-17(23)22-8-6-21(7-9-22)16-11-15(18-13(2)19-16)20(3)14-5-10-27(24,25)12-14/h11,14H,4-10,12H2,1-3H3.
What are the key properties of ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112874583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).