methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate

C21H26N6O6 — CID 67838880

About methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate

methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate (PubChem CID 67838880) has the molecular formula C21H26N6O6 and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate
• PubChem CID: 67838880
• Molecular Formula: C21H26N6O6
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.19
• IUPAC Name: methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate
• SMILES: COC(=O)CN(CCCc1ccc([N+](=O)[O-])cc1)CCNc1c(C#N)c(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C21H26N6O6/c1-24-19(17(13-22)20(29)25(2)21(24)30)23-10-12-26(14-18(28)33-3)11-4-5-15-6-8-16(9-7-15)27(31)32/h6-9,23H,4-5,10-12,14H2,1-3H3
• InChIKey: DQPLHYNZKUTVEW-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 152.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate?

The IUPAC name of methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate (CID 67838880) is methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate.

What is the SMILES notation for methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate?

The canonical SMILES for methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate is COC(=O)CN(CCCc1ccc([N+](=O)[O-])cc1)CCNc1c(C#N)c(=O)n(C)c(=O)n1C.

What is the InChIKey of methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate?

The InChIKey is DQPLHYNZKUTVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O6/c1-24-19(17(13-22)20(29)25(2)21(24)30)23-10-12-26(14-18(28)33-3)11-4-5-15-6-8-16(9-7-15)27(31)32/h6-9,23H,4-5,10-12,14H2,1-3H3.

What are the key properties of methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate?

methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate has a molecular weight of 458.48 g/mol, XLogP of 0.38, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]acetate is sourced from PubChem (CID 67838880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).