6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate

C79H55Cl4F14N15O14 — CID 159396010

About 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate

6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate (PubChem CID 159396010) has the molecular formula C79H55Cl4F14N15O14 and a molecular weight of 1846.18 g/mol. Its IUPAC name is 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate
• PubChem CID: 159396010
• Molecular Formula: C79H55Cl4F14N15O14
• Molecular Weight: 1846.18 g/mol
• Exact Mass: 1843.26
• IUPAC Name: 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(-c2cc(F)c(C#N)cc2F)cc(N)c1Cl.COC(=O)c1nc(-c2cc(F)c(C(F)F)cc2F)cc(N)c1Cl.COC(=O)c1nc(-c2ccc(F)cc2)c(F)c(N)c1Cl.COC(=O)c1nc(-c2ccccc2F)c(F)c(N)c1Cl.COc1c(N)nc(-c2cc(F)c(C(F)F)cc2F)nc1C(=O)O.COc1c(N)nc(-c2ccccc2)nc1C(=O)O
• InChI: InChI=1S/C14H9ClF4N2O2.C14H8ClF2N3O2.2C13H9ClF2N2O2.C13H9F4N3O3.C12H11N3O3/c1-23-14(22)12-11(15)9(20)4-10(21-12)5-2-8(17)6(13(18)19)3-7(5)16;1-22-14(21)13-12(15)10(19)4-11(20-13)7-3-8(16)6(5-18)2-9(7)17;1-20-13(19)12-8(14)10(17)9(16)11(18-12)6-2-4-7(15)5-3-6;1-20-13(19)12-8(14)10(17)9(16)11(18-12)6-4-2-3-5-7(6)15;1-23-9-8(13(21)22)19-12(20-11(9)18)5-3-6(14)4(10(16)17)2-7(5)15;1-18-9-8(12(16)17)14-11(15-10(9)13)7-5-3-2-4-6-7/h2-4,13H,1H3,(H2,20,21);2-4H,1H3,(H2,19,20);2*2-5H,1H3,(H2,17,18);2-3,10H,1H3,(H,21,22)(H2,18,19,20);2-6H,1H3,(H,16,17)(H2,13,14,15)
• InChIKey: LMSMEALYMBRVHH-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 481.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.18
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate?

The IUPAC name of 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate (CID 159396010) is 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate.

What is the SMILES notation for 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate?

The canonical SMILES for 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate is COC(=O)c1nc(-c2cc(F)c(C#N)cc2F)cc(N)c1Cl.COC(=O)c1nc(-c2cc(F)c(C(F)F)cc2F)cc(N)c1Cl.COC(=O)c1nc(-c2ccc(F)cc2)c(F)c(N)c1Cl.COC(=O)c1nc(-c2ccccc2F)c(F)c(N)c1Cl.COc1c(N)nc(-c2cc(F)c(C(F)F)cc2F)nc1C(=O)O.COc1c(N)nc(-c2ccccc2)nc1C(=O)O.

What is the InChIKey of 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate?

The InChIKey is LMSMEALYMBRVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O2.C14H8ClF2N3O2.2C13H9ClF2N2O2.C13H9F4N3O3.C12H11N3O3/c1-23-14(22)12-11(15)9(20)4-10(21-12)5-2-8(17)6(13(18)19)3-7(5)16;1-22-14(21)13-12(15)10(19)4-11(20-13)7-3-8(16)6(5-18)2-9(7)17;1-20-13(19)12-8(14)10(17)9(16)11(18-12)6-2-4-7(15)5-3-6;1-20-13(19)12-8(14)10(17)9(16)11(18-12)6-4-2-3-5-7(6)15;1-23-9-8(13(21)22)19-12(20-11(9)18)5-3-6(14)4(10(16)17)2-7(5)15;1-18-9-8(12(16)17)14-11(15-10(9)13)7-5-3-2-4-6-7/h2-4,13H,1H3,(H2,20,21);2-4H,1H3,(H2,19,20);2*2-5H,1H3,(H2,17,18);2-3,10H,1H3,(H,21,22)(H2,18,19,20);2-6H,1H3,(H,16,17)(H2,13,14,15).

What are the key properties of 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate?

6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate has a molecular weight of 1846.18 g/mol, XLogP of 17.09, 16 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-(difluoromethyl)-2,5-difluorophenyl]-5-methoxypyrimidine-4-carboxylic acid;6-amino-5-methoxy-2-phenylpyrimidine-4-carboxylic acid;methyl 4-amino-3-chloro-6-(4-cyano-2,5-difluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-(difluoromethyl)-2,5-difluorophenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(4-fluorophenyl)pyridine-2-carboxylate is sourced from PubChem (CID 159396010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).