2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide

C44H50BBrN10O4 — CID 159114761

About 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide

2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide (PubChem CID 159114761) has the molecular formula C44H50BBrN10O4 and a molecular weight of 873.67 g/mol. Its IUPAC name is 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide
• PubChem CID: 159114761
• Molecular Formula: C44H50BBrN10O4
• Molecular Weight: 873.67 g/mol
• Exact Mass: 872.33
• IUPAC Name: 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide
• SMILES: Cc1ccnc(-c2ccc3c(c2)CC[C@H]3NC(=O)c2ccnn2C)n1.Cc1ccnc(Br)n1.Cn1nccc1C(=O)N[C@@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C20H26BN3O3.C19H19N5O.C5H5BrN2/c1-19(2)20(3,4)27-21(26-19)14-7-8-15-13(12-14)6-9-16(15)23-18(25)17-10-11-22-24(17)5;1-12-7-9-20-18(22-12)14-3-5-15-13(11-14)4-6-16(15)23-19(25)17-8-10-21-24(17)2;1-4-2-3-7-5(6)8-4/h7-8,10-12,16H,6,9H2,1-5H3,(H,23,25);3,5,7-11,16H,4,6H2,1-2H3,(H,23,25);2-3H,1H3/t2*16-;/m11./s1
• InChIKey: KEYDFBCVXOHXPJ-XQAUMGQKSA-N
• XLogP: 6.29
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide?

The IUPAC name of 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide (CID 159114761) is 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide?

The canonical SMILES for 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide is Cc1ccnc(-c2ccc3c(c2)CC[C@H]3NC(=O)c2ccnn2C)n1.Cc1ccnc(Br)n1.Cn1nccc1C(=O)N[C@@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide?

The InChIKey is KEYDFBCVXOHXPJ-XQAUMGQKSA-N. The full InChI is InChI=1S/C20H26BN3O3.C19H19N5O.C5H5BrN2/c1-19(2)20(3,4)27-21(26-19)14-7-8-15-13(12-14)6-9-16(15)23-18(25)17-10-11-22-24(17)5;1-12-7-9-20-18(22-12)14-3-5-15-13(11-14)4-6-16(15)23-19(25)17-8-10-21-24(17)2;1-4-2-3-7-5(6)8-4/h7-8,10-12,16H,6,9H2,1-5H3,(H,23,25);3,5,7-11,16H,4,6H2,1-2H3,(H,23,25);2-3H,1H3/t2*16-;/m11./s1.

What are the key properties of 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide?

2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide has a molecular weight of 873.67 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-methylpyrimidine;2-methyl-N-[(1R)-5-(4-methylpyrimidin-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide;2-methyl-N-[(1R)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 159114761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).