3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid

C34H52N14O16S3 — CID 157300350

About 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid

3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid (PubChem CID 157300350) has the molecular formula C34H52N14O16S3 and a molecular weight of 1009.07 g/mol. Its IUPAC name is 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid.

Molecular Properties

• Compound Name: 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid
• PubChem CID: 157300350
• Molecular Formula: C34H52N14O16S3
• Molecular Weight: 1009.07 g/mol
• Exact Mass: 1008.28
• IUPAC Name: 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid
• SMILES: CNC(=O)c1ccc(C)c(Nc2nc(NCCCN(C)C)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.CSc1nc(O)c([N+](=O)[O-])c(=O)[nH]1.CSc1nc(O)cc(=O)[nH]1.O=S(=O)(O)O.O=[N+]([O-])O
• InChI: InChI=1S/C24H38N8O3.C5H5N3O4S.C5H6N2O2S.HNO3.H2O4S/c1-16-10-11-17(22(33)25-5)14-18(16)27-20-19(32(34)35)21(31(8)15-24(2,3)4)29-23(28-20)26-12-9-13-30(6)7;1-13-5-6-3(9)2(8(11)12)4(10)7-5;1-10-5-6-3(8)2-4(9)7-5;2-1(3)4;1-5(2,3)4/h10-11,14H,9,12-13,15H2,1-8H3,(H,25,33)(H2,26,27,28,29);1H3,(H2,6,7,9,10);2H,1H3,(H2,6,7,8,9);(H,2,3,4);(H2,1,2,3,4)
• InChIKey: FELXPDCSKJNMBJ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 441.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.07
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid?

The IUPAC name of 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid (CID 157300350) is 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid.

What is the SMILES notation for 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid?

The canonical SMILES for 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid is CNC(=O)c1ccc(C)c(Nc2nc(NCCCN(C)C)nc(N(C)CC(C)(C)C)c2[N+](=O)[O-])c1.CSc1nc(O)c([N+](=O)[O-])c(=O)[nH]1.CSc1nc(O)cc(=O)[nH]1.O=S(=O)(O)O.O=[N+]([O-])O.

What is the InChIKey of 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid?

The InChIKey is FELXPDCSKJNMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N8O3.C5H5N3O4S.C5H6N2O2S.HNO3.H2O4S/c1-16-10-11-17(22(33)25-5)14-18(16)27-20-19(32(34)35)21(31(8)15-24(2,3)4)29-23(28-20)26-12-9-13-30(6)7;1-13-5-6-3(9)2(8(11)12)4(10)7-5;1-10-5-6-3(8)2-4(9)7-5;2-1(3)4;1-5(2,3)4/h10-11,14H,9,12-13,15H2,1-8H3,(H,25,33)(H2,26,27,28,29);1H3,(H2,6,7,9,10);2H,1H3,(H2,6,7,8,9);(H,2,3,4);(H2,1,2,3,4).

What are the key properties of 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid?

3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid has a molecular weight of 1009.07 g/mol, XLogP of 2.94, 14 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide;4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;sulfuric acid is sourced from PubChem (CID 157300350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).