4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate

C44H42F2N12O6S2 — CID 158687348

About 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate

4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate (PubChem CID 158687348) has the molecular formula C44H42F2N12O6S2 and a molecular weight of 937.03 g/mol. Its IUPAC name is 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate.

Molecular Properties

• Compound Name: 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate
• PubChem CID: 158687348
• Molecular Formula: C44H42F2N12O6S2
• Molecular Weight: 937.03 g/mol
• Exact Mass: 936.28
• IUPAC Name: 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate
• SMILES: Cc1cc(C)nc(S(N)(=O)=O)n1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)ccn1.[C-]#[N+]c1cncc(-c2cc(F)cc(C(C)C)c2OC#N)c1
• InChI: InChI=1S/C22H21FN6O3S.C16H12FN3O.C6H9N3O2S/c1-12(2)17-10-16(23)11-18(15-6-7-25-19(9-15)24-5)20(17)28-21(30)29-33(31,32)22-26-13(3)8-14(4)27-22;1-10(2)14-5-12(17)6-15(16(14)21-9-18)11-4-13(19-3)8-20-7-11;1-4-3-5(2)9-6(8-4)12(7,10)11/h6-12H,1-4H3,(H2,28,29,30);4-8,10H,1-2H3;3H,1-2H3,(H2,7,10,11)
• InChIKey: IFXGHGNYIDKJCM-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 254.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.03
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The IUPAC name of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate (CID 158687348) is 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate.

What is the SMILES notation for 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The canonical SMILES for 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate is Cc1cc(C)nc(S(N)(=O)=O)n1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)ccn1.[C-]#[N+]c1cncc(-c2cc(F)cc(C(C)C)c2OC#N)c1.

What is the InChIKey of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate?

The InChIKey is IFXGHGNYIDKJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S.C16H12FN3O.C6H9N3O2S/c1-12(2)17-10-16(23)11-18(15-6-7-25-19(9-15)24-5)20(17)28-21(30)29-33(31,32)22-26-13(3)8-14(4)27-22;1-10(2)14-5-12(17)6-15(16(14)21-9-18)11-4-13(19-3)8-20-7-11;1-4-3-5(2)9-6(8-4)12(7,10)11/h6-12H,1-4H3,(H2,28,29,30);4-8,10H,1-2H3;3H,1-2H3,(H2,7,10,11).

What are the key properties of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate?

4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate has a molecular weight of 937.03 g/mol, XLogP of 8.64, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate is sourced from PubChem (CID 158687348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).