2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate

C27H33N5O7 — CID 70364409

About 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate

2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate (PubChem CID 70364409) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate.

Molecular Properties

• Compound Name: 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate
• PubChem CID: 70364409
• Molecular Formula: C27H33N5O7
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OCCN(CCCc2ccc([N+](=O)[O-])cc2)CCNc2cc(=O)n(C)c(=O)n2C)cc1
• InChI: InChI=1S/C27H33N5O7/c1-29-24(19-25(33)30(2)27(29)35)28-14-16-31(15-4-5-20-6-10-22(11-7-20)32(36)37)17-18-39-26(34)21-8-12-23(38-3)13-9-21/h6-13,19,28H,4-5,14-18H2,1-3H3
• InChIKey: ZKZQPOUHSSGFIW-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 137.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.20
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 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate?

The IUPAC name of 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate (CID 70364409) is 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate.

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

The canonical SMILES for 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate is COc1ccc(C(=O)OCCN(CCCc2ccc([N+](=O)[O-])cc2)CCNc2cc(=O)n(C)c(=O)n2C)cc1.

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

The InChIKey is ZKZQPOUHSSGFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-29-24(19-25(33)30(2)27(29)35)28-14-16-31(15-4-5-20-6-10-22(11-7-20)32(36)37)17-18-39-26(34)21-8-12-23(38-3)13-9-21/h6-13,19,28H,4-5,14-18H2,1-3H3.

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

2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate has a molecular weight of 539.59 g/mol, XLogP of 2.20, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]ethyl-[3-(4-nitrophenyl)propyl]amino]ethyl 4-methoxybenzoate is sourced from PubChem (CID 70364409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).