5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine

C88H90BBrF6N22O9 — CID 160508677

About 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine

5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine (PubChem CID 160508677) has the molecular formula C88H90BBrF6N22O9 and a molecular weight of 1804.54 g/mol. Its IUPAC name is 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine
• PubChem CID: 160508677
• Molecular Formula: C88H90BBrF6N22O9
• Molecular Weight: 1804.54 g/mol
• Exact Mass: 1802.64
• IUPAC Name: 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine
• SMILES: CCOC(=O)Cc1ccc(-c2cnc(Cc3cn(C)cn3)nc2)cc1.CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cn1cnc(Cc2ncc(-c3ccc(CC(=O)O)cc3)cn2)c1.Cn1cncc1Nc1ncc(-c2ccc(CC(=O)Nc3cncc(C(F)(F)F)c3)cc2)cn1.Cn1cncc1Nc1ncc(Br)cn1.Nc1cncc(C(F)(F)F)c1
• InChI: InChI=1S/C22H18F3N7O.C19H20N4O2.C17H16N4O2.C16H23BO4.C8H8BrN5.C6H5F3N2/c1-32-13-27-12-19(32)31-21-28-8-16(9-29-21)15-4-2-14(3-5-15)6-20(33)30-18-7-17(10-26-11-18)22(23,24)25;1-3-25-19(24)8-14-4-6-15(7-5-14)16-10-20-18(21-11-16)9-17-12-23(2)13-22-17;1-21-10-15(20-11-21)7-16-18-8-14(9-19-16)13-4-2-12(3-5-13)6-17(22)23;1-6-19-14(18)11-12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17;1-14-5-10-4-7(14)13-8-11-2-6(9)3-12-8;7-6(8,9)4-1-5(10)3-11-2-4/h2-5,7-13H,6H2,1H3,(H,30,33)(H,28,29,31);4-7,10-13H,3,8-9H2,1-2H3;2-5,8-11H,6-7H2,1H3,(H,22,23);7-10H,6,11H2,1-5H3;2-5H,1H3,(H,11,12,13);1-3H,10H2
• InChIKey: QSTGNMDGSBTKOV-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 387.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.54
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	5
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-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine?

The IUPAC name of 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine (CID 160508677) is 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine.

What is the SMILES notation for 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine?

The canonical SMILES for 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine is CCOC(=O)Cc1ccc(-c2cnc(Cc3cn(C)cn3)nc2)cc1.CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cn1cnc(Cc2ncc(-c3ccc(CC(=O)O)cc3)cn2)c1.Cn1cncc1Nc1ncc(-c2ccc(CC(=O)Nc3cncc(C(F)(F)F)c3)cc2)cn1.Cn1cncc1Nc1ncc(Br)cn1.Nc1cncc(C(F)(F)F)c1.

What is the InChIKey of 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine?

The InChIKey is QSTGNMDGSBTKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O.C19H20N4O2.C17H16N4O2.C16H23BO4.C8H8BrN5.C6H5F3N2/c1-32-13-27-12-19(32)31-21-28-8-16(9-29-21)15-4-2-14(3-5-15)6-20(33)30-18-7-17(10-26-11-18)22(23,24)25;1-3-25-19(24)8-14-4-6-15(7-5-14)16-10-20-18(21-11-16)9-17-12-23(2)13-22-17;1-21-10-15(20-11-21)7-16-18-8-14(9-19-16)13-4-2-12(3-5-13)6-17(22)23;1-6-19-14(18)11-12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17;1-14-5-10-4-7(14)13-8-11-2-6(9)3-12-8;7-6(8,9)4-1-5(10)3-11-2-4/h2-5,7-13H,6H2,1H3,(H,30,33)(H,28,29,31);4-7,10-13H,3,8-9H2,1-2H3;2-5,8-11H,6-7H2,1H3,(H,22,23);7-10H,6,11H2,1-5H3;2-5H,1H3,(H,11,12,13);1-3H,10H2.

What are the key properties of 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine?

5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine has a molecular weight of 1804.54 g/mol, XLogP of 14.37, 23 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(3-methylimidazol-4-yl)pyrimidin-2-amine;ethyl 2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-[4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[4-[2-[(1-methylimidazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetic acid;5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 160508677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).