4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C70H83BClN21O4 — CID 157333906

About 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157333906) has the molecular formula C70H83BClN21O4 and a molecular weight of 1328.84 g/mol. Its IUPAC name is 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 157333906
• Molecular Formula: C70H83BClN21O4
• Molecular Weight: 1328.84 g/mol
• Exact Mass: 1327.67
• IUPAC Name: 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(C)c1c(-c2cnn(C(C)C)c2)nc(-n2ccnc2-c2ccccn2)[nH]c1=O.CC(C)c1c(-c2cnn(C(C)C)c2)nc(-n2ccnc2-c2ccccn2)[nH]c1=O.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1nc(-n2ccnc2-c2ccccn2)nc(Cl)c1C(C)C
• InChI: InChI=1S/2C21H23N7O.C16H16ClN5.C12H21BN2O2/c2*1-13(2)17-18(15-11-24-28(12-15)14(3)4)25-21(26-20(17)29)27-10-9-23-19(27)16-7-5-6-8-22-16;1-10(2)13-11(3)20-16(21-14(13)17)22-9-8-19-15(22)12-6-4-5-7-18-12;1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13/h2*5-14H,1-4H3,(H,25,26,29);4-10H,1-3H3;7-9H,1-6H3
• InChIKey: BFPLJYUHUZENNT-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 281.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.84
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157333906) is 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)c1c(-c2cnn(C(C)C)c2)nc(-n2ccnc2-c2ccccn2)[nH]c1=O.CC(C)c1c(-c2cnn(C(C)C)c2)nc(-n2ccnc2-c2ccccn2)[nH]c1=O.CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1nc(-n2ccnc2-c2ccccn2)nc(Cl)c1C(C)C.

What is the InChIKey of 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is BFPLJYUHUZENNT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23N7O.C16H16ClN5.C12H21BN2O2/c2*1-13(2)17-18(15-11-24-28(12-15)14(3)4)25-21(26-20(17)29)27-10-9-23-19(27)16-7-5-6-8-22-16;1-10(2)13-11(3)20-16(21-14(13)17)22-9-8-19-15(22)12-6-4-5-7-18-12;1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13/h2*5-14H,1-4H3,(H,25,26,29);4-10H,1-3H3;7-9H,1-6H3.

What are the key properties of 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1328.84 g/mol, XLogP of 12.74, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157333906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).