6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid

C23H34N6O8 — CID 70364472

About 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid

6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid (PubChem CID 70364472) has the molecular formula C23H34N6O8 and a molecular weight of 522.56 g/mol. Its IUPAC name is 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid.

Molecular Properties

• Compound Name: 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid
• PubChem CID: 70364472
• Molecular Formula: C23H34N6O8
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.24
• IUPAC Name: 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid
• SMILES: CN(C)CCN(CCCc1ccc([N+](=O)[O-])cc1)CCNc1cc(=O)n(C)c(=O)n1C.O=C(O)C(=O)O
• InChI: InChI=1S/C21H32N6O4.C2H2O4/c1-23(2)14-15-26(12-5-6-17-7-9-18(10-8-17)27(30)31)13-11-22-19-16-20(28)25(4)21(29)24(19)3;3-1(4)2(5)6/h7-10,16,22H,5-6,11-15H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: QQFPUFQUHOZUKV-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 180.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid?

The IUPAC name of 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid (CID 70364472) is 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid.

What is the SMILES notation for 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid?

The canonical SMILES for 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid is CN(C)CCN(CCCc1ccc([N+](=O)[O-])cc1)CCNc1cc(=O)n(C)c(=O)n1C.O=C(O)C(=O)O.

What is the InChIKey of 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid?

The InChIKey is QQFPUFQUHOZUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4.C2H2O4/c1-23(2)14-15-26(12-5-6-17-7-9-18(10-8-17)27(30)31)13-11-22-19-16-20(28)25(4)21(29)24(19)3;3-1(4)2(5)6/h7-10,16,22H,5-6,11-15H2,1-4H3;(H,3,4)(H,5,6).

What are the key properties of 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid?

6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid has a molecular weight of 522.56 g/mol, XLogP of 0.06, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(dimethylamino)ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;oxalic acid is sourced from PubChem (CID 70364472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).