4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate

C44H46N10O8S2 — CID 157488178

About 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate

4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate (PubChem CID 157488178) has the molecular formula C44H46N10O8S2 and a molecular weight of 907.05 g/mol. Its IUPAC name is 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate.

Molecular Properties

• Compound Name: 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate
• PubChem CID: 157488178
• Molecular Formula: C44H46N10O8S2
• Molecular Weight: 907.05 g/mol
• Exact Mass: 906.29
• IUPAC Name: 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate
• SMILES: COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)CCC3)ccn1.COc1cc(-c2ccc3c(c2OC#N)CCC3)ccn1.Cc1cc(C)nc(S(N)(=O)=O)n1
• InChI: InChI=1S/C22H23N5O4S.C16H14N2O2.C6H9N3O2S/c1-13-11-14(2)25-22(24-13)32(29,30)27-21(28)26-20-17-6-4-5-15(17)7-8-18(20)16-9-10-23-19(12-16)31-3;1-19-15-9-12(7-8-18-15)14-6-5-11-3-2-4-13(11)16(14)20-10-17;1-4-3-5(2)9-6(8-4)12(7,10)11/h7-12H,4-6H2,1-3H3,(H2,26,27,28);5-9H,2-4H2,1H3;3H,1-2H3,(H2,7,10,11)
• InChIKey: BWYNZZIKAQKXTQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 264.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.05
LogP ≤ 5	6.01
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-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate?

The IUPAC name of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate (CID 157488178) is 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate.

What is the SMILES notation for 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate?

The canonical SMILES for 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)CCC3)ccn1.COc1cc(-c2ccc3c(c2OC#N)CCC3)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-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate?

The InChIKey is BWYNZZIKAQKXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S.C16H14N2O2.C6H9N3O2S/c1-13-11-14(2)25-22(24-13)32(29,30)27-21(28)26-20-17-6-4-5-15(17)7-8-18(20)16-9-10-23-19(12-16)31-3;1-19-15-9-12(7-8-18-15)14-6-5-11-3-2-4-13(11)16(14)20-10-17;1-4-3-5(2)9-6(8-4)12(7,10)11/h7-12H,4-6H2,1-3H3,(H2,26,27,28);5-9H,2-4H2,1H3;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-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate?

4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate has a molecular weight of 907.05 g/mol, XLogP of 6.01, 9 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-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl] cyanate is sourced from PubChem (CID 157488178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).