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

C44H48F2N10O8S2 — CID 157284728

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

4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate (PubChem CID 157284728) has the molecular formula C44H48F2N10O8S2 and a molecular weight of 947.06 g/mol. Its IUPAC name is 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-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-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
• PubChem CID: 157284728
• Molecular Formula: C44H48F2N10O8S2
• Molecular Weight: 947.06 g/mol
• Exact Mass: 946.31
• IUPAC Name: 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate
• SMILES: COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1.Cc1cc(C)nc(S(N)(=O)=O)n1
• InChI: InChI=1S/C22H24FN5O4S.C16H15FN2O2.C6H9N3O2S/c1-12(2)17-10-16(23)11-18(15-6-7-24-19(9-15)32-5)20(17)27-21(29)28-33(30,31)22-25-13(3)8-14(4)26-22;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-19-15(6-11)20-3;1-4-3-5(2)9-6(8-4)12(7,10)11/h6-12H,1-5H3,(H2,27,28,29);4-8,10H,1-3H3;3H,1-2H3,(H2,7,10,11)
• InChIKey: BABYGZRPFVYGKC-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 264.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.06
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-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-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate (CID 157284728) is 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-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-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-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-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1.Cc1cc(C)nc(S(N)(=O)=O)n1.

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

The InChIKey is BABYGZRPFVYGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S.C16H15FN2O2.C6H9N3O2S/c1-12(2)17-10-16(23)11-18(15-6-7-24-19(9-15)32-5)20(17)27-21(29)28-33(30,31)22-25-13(3)8-14(4)26-22;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-19-15(6-11)20-3;1-4-3-5(2)9-6(8-4)12(7,10)11/h6-12H,1-5H3,(H2,27,28,29);4-8,10H,1-3H3;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-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate?

4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate has a molecular weight of 947.06 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 15 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-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl] cyanate is sourced from PubChem (CID 157284728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).