6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C20H18N6O2S — CID 23485730

About 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485730) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 23485730
• Molecular Formula: C20H18N6O2S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.12
• IUPAC Name: 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
• SMILES: Cc1ccc(C)c(Nc2ncnc(Nc3nc4c(C)cccc4s3)c2[N+](=O)[O-])c1
• InChI: InChI=1S/C20H18N6O2S/c1-11-7-8-12(2)14(9-11)23-18-17(26(27)28)19(22-10-21-18)25-20-24-16-13(3)5-4-6-15(16)29-20/h4-10H,1-3H3,(H2,21,22,23,24,25)
• InChIKey: XWDFSZVFLBFAOI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 105.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 23485730) is 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(C)c(Nc2ncnc(Nc3nc4c(C)cccc4s3)c2[N+](=O)[O-])c1.

What is the InChIKey of 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

The InChIKey is XWDFSZVFLBFAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-11-7-8-12(2)14(9-11)23-18-17(26(27)28)19(22-10-21-18)25-20-24-16-13(3)5-4-6-15(16)29-20/h4-10H,1-3H3,(H2,21,22,23,24,25).

What are the key properties of 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 406.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2,5-dimethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).