5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium

C114H116BrClN22O13S2+2 — CID 172965959

About 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium

5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium (PubChem CID 172965959) has the molecular formula C114H116BrClN22O13S2+2 and a molecular weight of 2181.81 g/mol. Its IUPAC name is 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium.

Molecular Properties

• Compound Name: 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium
• PubChem CID: 172965959
• Molecular Formula: C114H116BrClN22O13S2+2
• Molecular Weight: 2181.81 g/mol
• Exact Mass: 2178.74
• IUPAC Name: 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium
• SMILES: CC#[N+]C(C)S(=O)(=O)c1ccc(C)cc1.CC#[N+]CS(=O)(=O)c1ccc(C)cc1.Cc1cc(Br)cnc1C#N.Cc1ccc(-c2oc(Cl)nc2C)cc1.Cc1ccc(-c2oc(N)nc2C)cc1.Cc1ccc(-c2oc(Nc3cnc(/C(N)=N/O)c(C)c3)nc2C)cc1.Cc1ccc(-c2oc(Nc3cnc(/C(N)=N/O)c(O)c3)nc2C)cc1.Cc1ccc(-c2oc(Nc3cnc(C#N)c(C)c3)nc2C)cc1.Cc1ccc(-c2ocnc2C)cc1
• InChI: InChI=1S/C18H19N5O2.C18H16N4O.C17H17N5O3.C11H10ClNO.C11H12N2O.C11H14NO2S.C11H11NO.C10H12NO2S.C7H5BrN2/c1-10-4-6-13(7-5-10)16-12(3)21-18(25-16)22-14-8-11(2)15(20-9-14)17(19)23-24;1-11-4-6-14(7-5-11)17-13(3)21-18(23-17)22-15-8-12(2)16(9-19)20-10-15;1-9-3-5-11(6-4-9)15-10(2)20-17(25-15)21-12-7-13(23)14(19-8-12)16(18)22-24;2*1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10;1-4-12-10(3)15(13,14)11-7-5-9(2)6-8-11;1-8-3-5-10(6-4-8)11-9(2)12-7-13-11;1-3-11-8-14(12,13)10-6-4-9(2)5-7-10;1-5-2-6(8)4-10-7(5)3-9/h4-9,24H,1-3H3,(H2,19,23)(H,21,22);4-8,10H,1-3H3,(H,21,22);3-8,23-24H,1-2H3,(H2,18,22)(H,20,21);3-6H,1-2H3;3-6H,1-2H3,(H2,12,13);5-8,10H,1-3H3;3-7H,1-2H3;4-7H,8H2,1-2H3;2,4H,1H3/q;;;;;+1;;+1
• InChIKey: SKOIXEHYKBIAEI-UHFFFAOYSA-N
• XLogP: 26.36
• TPSA: 531.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.81
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium?

The IUPAC name of 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium (CID 172965959) is 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium.

What is the SMILES notation for 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium?

The canonical SMILES for 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium is CC#[N+]C(C)S(=O)(=O)c1ccc(C)cc1.CC#[N+]CS(=O)(=O)c1ccc(C)cc1.Cc1cc(Br)cnc1C#N.Cc1ccc(-c2oc(Cl)nc2C)cc1.Cc1ccc(-c2oc(N)nc2C)cc1.Cc1ccc(-c2oc(Nc3cnc(/C(N)=N/O)c(C)c3)nc2C)cc1.Cc1ccc(-c2oc(Nc3cnc(/C(N)=N/O)c(O)c3)nc2C)cc1.Cc1ccc(-c2oc(Nc3cnc(C#N)c(C)c3)nc2C)cc1.Cc1ccc(-c2ocnc2C)cc1.

What is the InChIKey of 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium?

The InChIKey is SKOIXEHYKBIAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.C18H16N4O.C17H17N5O3.C11H10ClNO.C11H12N2O.C11H14NO2S.C11H11NO.C10H12NO2S.C7H5BrN2/c1-10-4-6-13(7-5-10)16-12(3)21-18(25-16)22-14-8-11(2)15(20-9-14)17(19)23-24;1-11-4-6-14(7-5-11)17-13(3)21-18(23-17)22-15-8-12(2)16(9-19)20-10-15;1-9-3-5-11(6-4-9)15-10(2)20-17(25-15)21-12-7-13(23)14(19-8-12)16(18)22-24;2*1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10;1-4-12-10(3)15(13,14)11-7-5-9(2)6-8-11;1-8-3-5-10(6-4-8)11-9(2)12-7-13-11;1-3-11-8-14(12,13)10-6-4-9(2)5-7-10;1-5-2-6(8)4-10-7(5)3-9/h4-9,24H,1-3H3,(H2,19,23)(H,21,22);4-8,10H,1-3H3,(H,21,22);3-8,23-24H,1-2H3,(H2,18,22)(H,20,21);3-6H,1-2H3;3-6H,1-2H3,(H2,12,13);5-8,10H,1-3H3;3-7H,1-2H3;4-7H,8H2,1-2H3;2,4H,1H3/q;;;;;+1;;+1;.

What are the key properties of 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium?

5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium has a molecular weight of 2181.81 g/mol, XLogP of 26.36, 18 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-methylpyridine-2-carbonitrile;2-chloro-4-methyl-5-(4-methylphenyl)-1,3-oxazole;N',3-dihydroxy-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;N'-hydroxy-3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-methyl-5-[[4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;4-methyl-5-(4-methylphenyl)-1,3-oxazol-2-amine;4-methyl-5-(4-methylphenyl)-1,3-oxazole;N-[1-(4-methylphenyl)sulfonylethyl]acetonitrilium;N-[(4-methylphenyl)sulfonylmethyl]acetonitrilium is sourced from PubChem (CID 172965959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).