ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C19H26N4O7S — CID 30250164

About ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 30250164) has the molecular formula C19H26N4O7S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
• PubChem CID: 30250164
• Molecular Formula: C19H26N4O7S
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.15
• IUPAC Name: ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(SCC(=O)OCC(=O)N2CCC(C(=O)OCC)CC2)nc1N
• InChI: InChI=1S/C19H26N4O7S/c1-3-28-17(26)12-5-7-23(8-6-12)14(24)10-30-15(25)11-31-19-21-9-13(16(20)22-19)18(27)29-4-2/h9,12H,3-8,10-11H2,1-2H3,(H2,20,21,22)
• InChIKey: HHOFZOQXZXOAGB-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 151.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 30250164) is ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)OCC(=O)N2CCC(C(=O)OCC)CC2)nc1N.

What is the InChIKey of ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?

The InChIKey is HHOFZOQXZXOAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O7S/c1-3-28-17(26)12-5-7-23(8-6-12)14(24)10-30-15(25)11-31-19-21-9-13(16(20)22-19)18(27)29-4-2/h9,12H,3-8,10-11H2,1-2H3,(H2,20,21,22).

What are the key properties of ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?

ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 0.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 30250164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).