4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine

C24H30N7O5S- — CID 170166427

About 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine

4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine (PubChem CID 170166427) has the molecular formula C24H30N7O5S- and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine.

Molecular Properties

• Compound Name: 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine
• PubChem CID: 170166427
• Molecular Formula: C24H30N7O5S-
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.20
• IUPAC Name: 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine
• SMILES: CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(OC(C)C)cc1N(C)S(=O)[O-]
• InChI: InChI=1S/C24H31N7O5S/c1-7-35-30-24(32)18-13-25-22(29-23-10-15(4)26-16(5)27-23)12-20(18)28-19-9-8-17(36-14(2)3)11-21(19)31(6)37(33)34/h8-14H,7H2,1-6H3,(H,30,32)(H,33,34)(H2,25,26,27,28,29)/p-1
• InChIKey: LHAPVCHEVAHISS-UHFFFAOYSA-M
• XLogP: 3.67
• TPSA: 153.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine?

The IUPAC name of 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine (CID 170166427) is 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine.

What is the SMILES notation for 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine?

The canonical SMILES for 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine is CCONC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ccc(OC(C)C)cc1N(C)S(=O)[O-].

What is the InChIKey of 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine?

The InChIKey is LHAPVCHEVAHISS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N7O5S/c1-7-35-30-24(32)18-13-25-22(29-23-10-15(4)26-16(5)27-23)12-20(18)28-19-9-8-17(36-14(2)3)11-21(19)31(6)37(33)34/h8-14H,7H2,1-6H3,(H,30,32)(H,33,34)(H2,25,26,27,28,29)/p-1.

What are the key properties of 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine?

4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine has a molecular weight of 528.62 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(ethoxycarbamoyl)-4-[2-[methyl(sulfinato)amino]-4-propan-2-yloxyanilino]-2-pyridinyl]amino]-2,6-dimethylpyrimidine is sourced from PubChem (CID 170166427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).