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

C15H23N5O4S — CID 112895965

IUPACethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(NC3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C15H23N5O4S/c1-2-24-15(21)20-8-6-19(7-9-20)13-3-5-16-14(18-13)17-12-4-10-25(22,23)11-12/h3,5,12H,2,4,6-11H2,1H3,(H,16,17,18)
InChIKeyZMDGEFAPRAOJOU-UHFFFAOYSA-N
MW369.45 g/mol
LogP0.35
Rot. Bonds4

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

ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112895965) has the molecular formula C15H23N5O4S and a molecular weight of 369.45 g/mol. Its IUPAC name is ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112895965
Molecular FormulaC15H23N5O4S
Molecular Weight369.45 g/mol
Exact Mass369.15
IUPAC Nameethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(NC3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C15H23N5O4S/c1-2-24-15(21)20-8-6-19(7-9-20)13-3-5-16-14(18-13)17-12-4-10-25(22,23)11-12/h3,5,12H,2,4,6-11H2,1H3,(H,16,17,18)
InChIKeyZMDGEFAPRAOJOU-UHFFFAOYSA-N
XLogP0.35
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-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-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897885
[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302550
ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897919
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897903
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895472
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112897565
ethyl 4-[[4-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109295773
ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112945813

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 112895965) is ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(NC3CCS(=O)(=O)C3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZMDGEFAPRAOJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O4S/c1-2-24-15(21)20-8-6-19(7-9-20)13-3-5-16-14(18-13)17-12-4-10-25(22,23)11-12/h3,5,12H,2,4,6-11H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112895965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).