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

C16H23N5O5S — CID 109309204

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

ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 109309204) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 109309204
• Molecular Formula: C16H23N5O5S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.14
• IUPAC Name: ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)CC1
• InChI: InChI=1S/C16H23N5O5S/c1-2-26-16(23)21-8-6-20(7-9-21)15-17-5-3-13(19-15)14(22)18-12-4-10-27(24,25)11-12/h3,5,12H,2,4,6-11H2,1H3,(H,18,22)
• InChIKey: ZJRXHLDGDXJGLW-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 109309204) is ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)CC1.

What is the InChIKey of ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is ZJRXHLDGDXJGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-2-26-16(23)21-8-6-20(7-9-21)15-17-5-3-13(19-15)14(22)18-12-4-10-27(24,25)11-12/h3,5,12H,2,4,6-11H2,1H3,(H,18,22).

What are the key properties of ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?

ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 397.46 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 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)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109309204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).