6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C79H52Br2Cl4F14I2N14O15 — CID 162037805

About 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 162037805) has the molecular formula C79H52Br2Cl4F14I2N14O15 and a molecular weight of 2258.77 g/mol. Its IUPAC name is 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• PubChem CID: 162037805
• Molecular Formula: C79H52Br2Cl4F14I2N14O15
• Molecular Weight: 2258.77 g/mol
• Exact Mass: 2253.87
• IUPAC Name: 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• SMILES: C=Cc1c(C(=O)OC)nc(-c2ccc(C(F)(F)F)c(F)c2)c(F)c1N.COC(=O)c1nc(-c2ccc(I)c(F)c2)c(Cl)c(N)c1Cl.COC(=O)c1nc(-c2ccc(I)cc2F)c(F)c(N)c1Cl.COc1c(N)nc(-c2cc(F)c(Br)cc2F)nc1C(=O)O.COc1c(N)nc(-c2ccc(Br)c(F)c2F)nc1C(=O)O.Nc1cc(-c2ccc(OC(F)F)cc2)nc(C(=O)O)c1Cl
• InChI: InChI=1S/C16H11F5N2O2.C13H8Cl2FIN2O2.C13H8ClF2IN2O2.C13H9ClF2N2O3.2C12H8BrF2N3O3/c1-3-8-12(22)11(18)13(23-14(8)15(24)25-2)7-4-5-9(10(17)6-7)16(19,20)21;1-21-13(20)12-9(15)10(18)8(14)11(19-12)5-2-3-7(17)6(16)4-5;1-21-13(20)12-8(14)10(18)9(16)11(19-12)6-3-2-5(17)4-7(6)15;14-10-8(17)5-9(18-11(10)12(19)20)6-1-3-7(4-2-6)21-13(15)16;1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-7(15)5(13)3-6(4)14;1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-3-5(13)7(15)6(4)14/h3-6H,1H2,2H3,(H2,22,23);2*2-4H,1H3,(H2,18,19);1-5,13H,(H2,17,18)(H,19,20);2*2-3H,1H3,(H,19,20)(H2,16,17,18)
• InChIKey: YWWLMEXRIRJYPE-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 477.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.77
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The IUPAC name of 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 162037805) is 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

What is the SMILES notation for 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The canonical SMILES for 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is C=Cc1c(C(=O)OC)nc(-c2ccc(C(F)(F)F)c(F)c2)c(F)c1N.COC(=O)c1nc(-c2ccc(I)c(F)c2)c(Cl)c(N)c1Cl.COC(=O)c1nc(-c2ccc(I)cc2F)c(F)c(N)c1Cl.COc1c(N)nc(-c2cc(F)c(Br)cc2F)nc1C(=O)O.COc1c(N)nc(-c2ccc(Br)c(F)c2F)nc1C(=O)O.Nc1cc(-c2ccc(OC(F)F)cc2)nc(C(=O)O)c1Cl.

What is the InChIKey of 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The InChIKey is YWWLMEXRIRJYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O2.C13H8Cl2FIN2O2.C13H8ClF2IN2O2.C13H9ClF2N2O3.2C12H8BrF2N3O3/c1-3-8-12(22)11(18)13(23-14(8)15(24)25-2)7-4-5-9(10(17)6-7)16(19,20)21;1-21-13(20)12-9(15)10(18)8(14)11(19-12)5-2-3-7(17)6(16)4-5;1-21-13(20)12-8(14)10(18)9(16)11(19-12)6-3-2-5(17)4-7(6)15;14-10-8(17)5-9(18-11(10)12(19)20)6-1-3-7(4-2-6)21-13(15)16;1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-7(15)5(13)3-6(4)14;1-21-9-8(12(19)20)17-11(18-10(9)16)4-2-3-5(13)7(15)6(4)14/h3-6H,1H2,2H3,(H2,22,23);2*2-4H,1H3,(H2,18,19);1-5,13H,(H2,17,18)(H,19,20);2*2-3H,1H3,(H,19,20)(H2,16,17,18).

What are the key properties of 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 2258.77 g/mol, XLogP of 20.11, 17 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-(4-bromo-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;6-amino-2-(4-bromo-2,5-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid;4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3,5-dichloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 4-amino-3-ethenyl-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 162037805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).