4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine

C105H92BBrF12N18O13 — CID 159890739

About 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine

4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine (PubChem CID 159890739) has the molecular formula C105H92BBrF12N18O13 and a molecular weight of 2132.70 g/mol. Its IUPAC name is 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine.

Molecular Properties

• Compound Name: 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine
• PubChem CID: 159890739
• Molecular Formula: C105H92BBrF12N18O13
• Molecular Weight: 2132.70 g/mol
• Exact Mass: 2130.62
• IUPAC Name: 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine
• SMILES: C.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4cncnc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)O)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(Br)c21.COC(=O)c1cc(-c2cccc3c2C(C)(C)C(=O)N3c2ncccn2)ccc1C(F)(F)F.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(F)(F)F.Nc1cncnc1
• InChI: InChI=1S/C26H19F3N6O2.C23H18F3N3O3.C22H16F3N3O3.C15H18BF3O4.C14H12BrN3O.C4H5N3.CH4/c1-25(2)21-17(5-3-6-20(21)35(23(25)37)24-32-9-4-10-33-24)15-7-8-19(26(27,28)29)18(11-15)22(36)34-16-12-30-14-31-13-16;1-22(2)18-14(13-8-9-16(23(24,25)26)15(12-13)19(30)32-3)6-4-7-17(18)29(20(22)31)21-27-10-5-11-28-21;1-21(2)17-13(12-7-8-15(22(23,24)25)14(11-12)18(29)30)5-3-6-16(17)28(19(21)31)20-26-9-4-10-27-20;1-13(2)14(3,4)23-16(22-13)9-6-7-11(15(17,18)19)10(8-9)12(20)21-5;1-14(2)11-9(15)5-3-6-10(11)18(12(14)19)13-16-7-4-8-17-13;5-4-1-6-3-7-2-4;/h3-14H,1-2H3,(H,34,36);4-12H,1-3H3;3-11H,1-2H3,(H,29,30);6-8H,1-5H3;3-8H,1-2H3;1-3H,5H2;1H4
• InChIKey: NUSIEWHGZYZKNP-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 399.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2132.70
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine?

The IUPAC name of 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine (CID 159890739) is 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine.

What is the SMILES notation for 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine?

The canonical SMILES for 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine is C.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4cncnc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)O)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(Br)c21.COC(=O)c1cc(-c2cccc3c2C(C)(C)C(=O)N3c2ncccn2)ccc1C(F)(F)F.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(F)(F)F.Nc1cncnc1.

What is the InChIKey of 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine?

The InChIKey is NUSIEWHGZYZKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2.C23H18F3N3O3.C22H16F3N3O3.C15H18BF3O4.C14H12BrN3O.C4H5N3.CH4/c1-25(2)21-17(5-3-6-20(21)35(23(25)37)24-32-9-4-10-33-24)15-7-8-19(26(27,28)29)18(11-15)22(36)34-16-12-30-14-31-13-16;1-22(2)18-14(13-8-9-16(23(24,25)26)15(12-13)19(30)32-3)6-4-7-17(18)29(20(22)31)21-27-10-5-11-28-21;1-21(2)17-13(12-7-8-15(22(23,24)25)14(11-12)18(29)30)5-3-6-16(17)28(19(21)31)20-26-9-4-10-27-20;1-13(2)14(3,4)23-16(22-13)9-6-7-11(15(17,18)19)10(8-9)12(20)21-5;1-14(2)11-9(15)5-3-6-10(11)18(12(14)19)13-16-7-4-8-17-13;5-4-1-6-3-7-2-4;/h3-14H,1-2H3,(H,34,36);4-12H,1-3H3;3-11H,1-2H3,(H,29,30);6-8H,1-5H3;3-8H,1-2H3;1-3H,5H2;1H4.

What are the key properties of 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine?

4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine has a molecular weight of 2132.70 g/mol, XLogP of 21.56, 13 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyrimidin-5-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoic acid;methane;methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzoate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate;pyrimidin-5-amine is sourced from PubChem (CID 159890739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).