ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate

C17H27N5O4S — CID 112897565

IUPACethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(N(CC)C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C17H27N5O4S/c1-3-22(14-6-12-27(24,25)13-14)15-5-7-18-16(19-15)20-8-10-21(11-9-20)17(23)26-4-2/h5,7,14H,3-4,6,8-13H2,1-2H3
InChIKeyRZJVNCHNUSWWAE-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.77
Rot. Bonds5

About ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112897565) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112897565
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(N(CC)C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C17H27N5O4S/c1-3-22(14-6-12-27(24,25)13-14)15-5-7-18-16(19-15)20-8-10-21(11-9-20)17(23)26-4-2/h5,7,14H,3-4,6,8-13H2,1-2H3
InChIKeyRZJVNCHNUSWWAE-UHFFFAOYSA-N
XLogP0.77
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109309204
ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112892902
ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112874583
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108989785
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895965
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112883718
4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168844
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112888116
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 112897565) is ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(N(CC)C3CCS(=O)(=O)C3)n2)CC1.
What is the InChIKey of ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is RZJVNCHNUSWWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-3-22(14-6-12-27(24,25)13-14)15-5-7-18-16(19-15)20-8-10-21(11-9-20)17(23)26-4-2/h5,7,14H,3-4,6,8-13H2,1-2H3.
What are the key properties of ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112897565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).