methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate

C22H26N6O8 — CID 3703126

About methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 3703126) has the molecular formula C22H26N6O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate
• PubChem CID: 3703126
• Molecular Formula: C22H26N6O8
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.18
• IUPAC Name: methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate
• SMILES: COC(=O)CN(CC(=O)OC)c1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C22H26N6O8/c1-33-18(29)11-27(12-19(30)34-2)22-20(28(31)32)21(23-13-24-22)26-7-5-25(6-8-26)10-15-3-4-16-17(9-15)36-14-35-16/h3-4,9,13H,5-8,10-12,14H2,1-2H3
• InChIKey: RLURQXJVCOLSSB-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 149.70 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate?

The IUPAC name of methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate (CID 3703126) is methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate.

What is the SMILES notation for methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate?

The canonical SMILES for methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)c1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-].

What is the InChIKey of methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate?

The InChIKey is RLURQXJVCOLSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O8/c1-33-18(29)11-27(12-19(30)34-2)22-20(28(31)32)21(23-13-24-22)26-7-5-25(6-8-26)10-15-3-4-16-17(9-15)36-14-35-16/h3-4,9,13H,5-8,10-12,14H2,1-2H3.

What are the key properties of methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate?

methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 502.48 g/mol, XLogP of 0.59, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 3703126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).