5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate

C105H121B3Br2Cl3F6N15O15S3 — CID 159504943

About 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate

5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate (PubChem CID 159504943) has the molecular formula C105H121B3Br2Cl3F6N15O15S3 and a molecular weight of 2342.00 g/mol. Its IUPAC name is 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate.

Molecular Properties

• Compound Name: 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate
• PubChem CID: 159504943
• Molecular Formula: C105H121B3Br2Cl3F6N15O15S3
• Molecular Weight: 2342.00 g/mol
• Exact Mass: 2337.59
• IUPAC Name: 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(C)c2nc(F)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(C)c2nc(NC3CCC(N)CC3)ncc2c1.COc1nc(CSc2ccccc2Cl)c(F)cc1Br.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(F)nc12.Cc1cc(Br)cc2cnc(F)nc12.NC1CCC(N)CC1.O.O
• InChI: InChI=1S/C28H29ClFN5O3S.C22H16ClF2N3O3S.C15H18BFN2O2.C13H10BrClFNOS.C12H24B2O4.C9H6BrFN2.C6H14N2.2H2O/c1-16-11-17(12-18-14-32-28(35-26(16)18)33-20-9-7-19(31)8-10-20)21-13-23(30)24(34-27(21)38-2)15-39(36,37)25-6-4-3-5-22(25)29;1-12-7-13(8-14-10-26-22(25)28-20(12)14)15-9-17(24)18(27-21(15)31-2)11-32(29,30)19-6-4-3-5-16(19)23;1-9-6-11(7-10-8-18-13(17)19-12(9)10)16-20-14(2,3)15(4,5)21-16;1-18-13-8(14)6-10(16)11(17-13)7-19-12-5-3-2-4-9(12)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;7-5-1-2-6(8)4-3-5;;/h3-6,11-14,19-20H,7-10,15,31H2,1-2H3,(H,32,33,35);3-10H,11H2,1-2H3;6-8H,1-5H3;2-6H,7H2,1H3;1-8H3;2-4H,1H3;5-6H,1-4,7-8H2;2*1H2
• InChIKey: REZWYXKLXPYWOJ-UHFFFAOYSA-N
• XLogP: 21.34
• TPSA: 446.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.00
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate?

The IUPAC name of 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate (CID 159504943) is 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate.

What is the SMILES notation for 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate?

The canonical SMILES for 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(C)c2nc(F)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(C)c2nc(NC3CCC(N)CC3)ncc2c1.COc1nc(CSc2ccccc2Cl)c(F)cc1Br.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(F)nc12.Cc1cc(Br)cc2cnc(F)nc12.NC1CCC(N)CC1.O.O.

What is the InChIKey of 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate?

The InChIKey is REZWYXKLXPYWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3S.C22H16ClF2N3O3S.C15H18BFN2O2.C13H10BrClFNOS.C12H24B2O4.C9H6BrFN2.C6H14N2.2H2O/c1-16-11-17(12-18-14-32-28(35-26(16)18)33-20-9-7-19(31)8-10-20)21-13-23(30)24(34-27(21)38-2)15-39(36,37)25-6-4-3-5-22(25)29;1-12-7-13(8-14-10-26-22(25)28-20(12)14)15-9-17(24)18(27-21(15)31-2)11-32(29,30)19-6-4-3-5-16(19)23;1-9-6-11(7-10-8-18-13(17)19-12(9)10)16-20-14(2,3)15(4,5)21-16;1-18-13-8(14)6-10(16)11(17-13)7-19-12-5-3-2-4-9(12)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;7-5-1-2-6(8)4-3-5;;/h3-6,11-14,19-20H,7-10,15,31H2,1-2H3,(H,32,33,35);3-10H,11H2,1-2H3;6-8H,1-5H3;2-6H,7H2,1H3;1-8H3;2-4H,1H3;5-6H,1-4,7-8H2;2*1H2.

What are the key properties of 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate?

5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate has a molecular weight of 2342.00 g/mol, XLogP of 21.34, 18 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-3-fluoro-6-methoxypyridine;6-bromo-2-fluoro-8-methylquinazoline;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-2-fluoro-8-methylquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]cyclohexane-1,4-diamine;cyclohexane-1,4-diamine;2-fluoro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;dihydrate is sourced from PubChem (CID 159504943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).