ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate

C115H119BrF2N16O18 — CID 162249542

About ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate

ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate (PubChem CID 162249542) has the molecular formula C115H119BrF2N16O18 and a molecular weight of 2131.21 g/mol. Its IUPAC name is ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate
• PubChem CID: 162249542
• Molecular Formula: C115H119BrF2N16O18
• Molecular Weight: 2131.21 g/mol
• Exact Mass: 2128.80
• IUPAC Name: ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1nc(Br)c(N)cc1C.CCOC(=O)c1nc(C2=CCOCC2)c(N)cc1C.CCOC(=O)c1nc(C2CCOCC2)c(N)cc1C.COC(=O)c1cc(-c2nc(-c3ccccc3)c(N)cc2C)ccn1.COC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)ccn1.COC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)Oc3ccc(C)cc3)cc2C)ccn1
• InChI: InChI=1S/C32H30F2N4O4.C27H23N3O4.C19H17N3O2.C14H20N2O3.C14H18N2O3.C9H11BrN2O2/c1-17-12-24(36-31(41)38-29-20-14-22(33)23(34)15-21(20)32(2,3)16-26(29)39)28(18-8-6-5-7-9-18)37-27(17)19-10-11-35-25(13-19)30(40)42-4;1-17-9-11-21(12-10-17)34-27(32)29-22-15-18(2)24(30-25(22)19-7-5-4-6-8-19)20-13-14-28-23(16-20)26(31)33-3;1-12-10-15(20)18(13-6-4-3-5-7-13)22-17(12)14-8-9-21-16(11-14)19(23)24-2;2*1-3-19-14(17)12-9(2)8-11(15)13(16-12)10-4-6-18-7-5-10;1-3-14-9(13)7-5(2)4-6(11)8(10)12-7/h5-15,26,29,39H,16H2,1-4H3,(H2,36,38,41);4-16H,1-3H3,(H,29,32);3-11H,20H2,1-2H3;8,10H,3-7,15H2,1-2H3;4,8H,3,5-7,15H2,1-2H3;4H,3,11H2,1-2H3/t26-,29-;;;;;/m1...../s1
• InChIKey: ZXUMGWSDHPTZLV-DXQRDCFHSA-N
• XLogP: 21.31
• TPSA: 496.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.21
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate (CID 162249542) is ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate is CCOC(=O)c1nc(Br)c(N)cc1C.CCOC(=O)c1nc(C2=CCOCC2)c(N)cc1C.CCOC(=O)c1nc(C2CCOCC2)c(N)cc1C.COC(=O)c1cc(-c2nc(-c3ccccc3)c(N)cc2C)ccn1.COC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)ccn1.COC(=O)c1cc(-c2nc(-c3ccccc3)c(NC(=O)Oc3ccc(C)cc3)cc2C)ccn1.

What is the InChIKey of ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate?

The InChIKey is ZXUMGWSDHPTZLV-DXQRDCFHSA-N. The full InChI is InChI=1S/C32H30F2N4O4.C27H23N3O4.C19H17N3O2.C14H20N2O3.C14H18N2O3.C9H11BrN2O2/c1-17-12-24(36-31(41)38-29-20-14-22(33)23(34)15-21(20)32(2,3)16-26(29)39)28(18-8-6-5-7-9-18)37-27(17)19-10-11-35-25(13-19)30(40)42-4;1-17-9-11-21(12-10-17)34-27(32)29-22-15-18(2)24(30-25(22)19-7-5-4-6-8-19)20-13-14-28-23(16-20)26(31)33-3;1-12-10-15(20)18(13-6-4-3-5-7-13)22-17(12)14-8-9-21-16(11-14)19(23)24-2;2*1-3-19-14(17)12-9(2)8-11(15)13(16-12)10-4-6-18-7-5-10;1-3-14-9(13)7-5(2)4-6(11)8(10)12-7/h5-15,26,29,39H,16H2,1-4H3,(H2,36,38,41);4-16H,1-3H3,(H,29,32);3-11H,20H2,1-2H3;8,10H,3-7,15H2,1-2H3;4,8H,3,5-7,15H2,1-2H3;4H,3,11H2,1-2H3/t26-,29-;;;;;/m1...../s1.

What are the key properties of ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate?

ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate has a molecular weight of 2131.21 g/mol, XLogP of 21.31, 21 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-6-bromo-3-methylpyridine-2-carboxylate;ethyl 5-amino-6-(3,6-dihydro-2H-pyran-4-yl)-3-methylpyridine-2-carboxylate;ethyl 5-amino-3-methyl-6-(oxan-4-yl)pyridine-2-carboxylate;methyl 4-(5-amino-3-methyl-6-phenyl-2-pyridinyl)pyridine-2-carboxylate;methyl 4-[5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenyl-2-pyridinyl]pyridine-2-carboxylate;methyl 4-[3-methyl-5-[(4-methylphenoxy)carbonylamino]-6-phenyl-2-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 162249542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).