3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C20H28N6O5S — CID 58928536

About 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 58928536) has the molecular formula C20H28N6O5S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• PubChem CID: 58928536
• Molecular Formula: C20H28N6O5S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.18
• IUPAC Name: 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• SMILES: CNC(=O)c1ccc(C)c(Nc2nc(S(C)(=O)=O)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1
• InChI: InChI=1S/C20H28N6O5S/c1-12-8-9-13(18(27)21-5)10-14(12)22-16-15(26(28)29)17(25(6)11-20(2,3)4)24-19(23-16)32(7,30)31/h8-10H,11H2,1-7H3,(H,21,27)(H,22,23,24)
• InChIKey: MRDOGNAGJIUIPO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 147.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The IUPAC name of 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 58928536) is 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2nc(S(C)(=O)=O)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.

What is the InChIKey of 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The InChIKey is MRDOGNAGJIUIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5S/c1-12-8-9-13(18(27)21-5)10-14(12)22-16-15(26(28)29)17(25(6)11-20(2,3)4)24-19(23-16)32(7,30)31/h8-10H,11H2,1-7H3,(H,21,27)(H,22,23,24).

What are the key properties of 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 464.55 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 58928536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).