5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate

C66H74Br3ClN8O12S2 — CID 163900994

About 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate

5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate (PubChem CID 163900994) has the molecular formula C66H74Br3ClN8O12S2 and a molecular weight of 1510.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate
• PubChem CID: 163900994
• Molecular Formula: C66H74Br3ClN8O12S2
• Molecular Weight: 1510.66 g/mol
• Exact Mass: 1506.21
• IUPAC Name: 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(OC)cc1C.COc1cc(C)c(C=O)cn1.COc1cc(C)c(CO)cn1.COc1cc(C)c(Cc2c3n(c4ccccc24)CC(C(=O)O)CC3)cn1.CSc1cc(C)c(Br)cn1.Cc1cc(Cl)ncc1Br.Cc1cc(S(C)(=O)=O)ncc1Br
• InChI: InChI=1S/C21H22N2O3.C9H11NO3.C8H11NO2.C8H9NO2.C7H8BrNO2S.C7H8BrNS.C6H5BrClN/c1-13-9-20(26-2)22-11-15(13)10-17-16-5-3-4-6-18(16)23-12-14(21(24)25)7-8-19(17)23;1-6-4-8(12-2)10-5-7(6)9(11)13-3;2*1-6-3-8(11-2)9-4-7(6)5-10;1-5-3-7(12(2,10)11)9-4-6(5)8;1-5-3-7(10-2)9-4-6(5)8;1-4-2-6(8)9-3-5(4)7/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,24,25);4-5H,1-3H3;3-4,10H,5H2,1-2H3;3-5H,1-2H3;3-4H,1-2H3;3-4H,1-2H3;2-3H,1H3
• InChIKey: QJVUGYLQOQRFSJ-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 267.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.66
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate?

The IUPAC name of 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate (CID 163900994) is 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate.

What is the SMILES notation for 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate?

The canonical SMILES for 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate is COC(=O)c1cnc(OC)cc1C.COc1cc(C)c(C=O)cn1.COc1cc(C)c(CO)cn1.COc1cc(C)c(Cc2c3n(c4ccccc24)CC(C(=O)O)CC3)cn1.CSc1cc(C)c(Br)cn1.Cc1cc(Cl)ncc1Br.Cc1cc(S(C)(=O)=O)ncc1Br.

What is the InChIKey of 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate?

The InChIKey is QJVUGYLQOQRFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3.C9H11NO3.C8H11NO2.C8H9NO2.C7H8BrNO2S.C7H8BrNS.C6H5BrClN/c1-13-9-20(26-2)22-11-15(13)10-17-16-5-3-4-6-18(16)23-12-14(21(24)25)7-8-19(17)23;1-6-4-8(12-2)10-5-7(6)9(11)13-3;2*1-6-3-8(11-2)9-4-7(6)5-10;1-5-3-7(12(2,10)11)9-4-6(5)8;1-5-3-7(10-2)9-4-6(5)8;1-4-2-6(8)9-3-5(4)7/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,24,25);4-5H,1-3H3;3-4,10H,5H2,1-2H3;3-5H,1-2H3;3-4H,1-2H3;3-4H,1-2H3;2-3H,1H3.

What are the key properties of 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate?

5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate has a molecular weight of 1510.66 g/mol, XLogP of 14.11, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-4-methylpyridine;5-bromo-4-methyl-2-methylsulfanylpyridine;5-bromo-4-methyl-2-methylsulfonylpyridine;6-methoxy-4-methylpyridine-3-carbaldehyde;(6-methoxy-4-methyl-3-pyridinyl)methanol;10-[(6-methoxy-4-methyl-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid;methyl 6-methoxy-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 163900994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).