(2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol

C104H108B2Br3Cl5N16O15 — CID 159101064

About (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol

(2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol (PubChem CID 159101064) has the molecular formula C104H108B2Br3Cl5N16O15 and a molecular weight of 2260.71 g/mol. Its IUPAC name is (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol.

Molecular Properties

• Compound Name: (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol
• PubChem CID: 159101064
• Molecular Formula: C104H108B2Br3Cl5N16O15
• Molecular Weight: 2260.71 g/mol
• Exact Mass: 2254.44
• IUPAC Name: (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol
• SMILES: Brc1cc(Br)ncn1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)ncn2)ccn1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3Cl)ncn2)ccn1.CC(C)(C)c1cc(B(O)O)ccn1.COC(=O)c1ccc(-c2cc(-c3ccnc(C(C)(C)C)c3)ncn2)c(Cl)c1.COC(=O)c1ccc(-c2cc(Br)ncn2)c(Cl)c1.COC(=O)c1ccc(B(O)O)c(Cl)c1.OC1CCNCC1
• InChI: InChI=1S/C25H27ClN4O2.C21H20ClN3O2.C20H18ClN3O2.C12H8BrClN2O2.C9H14BNO2.C8H8BClO4.C5H11NO.C4H2Br2N2/c1-25(2,3)23-13-16(6-9-27-23)21-14-22(29-15-28-21)19-5-4-17(12-20(19)26)24(32)30-10-7-18(31)8-11-30;1-21(2,3)19-10-13(7-8-23-19)17-11-18(25-12-24-17)15-6-5-14(9-16(15)22)20(26)27-4;1-20(2,3)18-9-12(6-7-22-18)16-10-17(24-11-23-16)14-5-4-13(19(25)26)8-15(14)21;1-18-12(17)7-2-3-8(9(14)4-7)10-5-11(13)16-6-15-10;1-9(2,3)8-6-7(10(12)13)4-5-11-8;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;7-5-1-3-6-4-2-5;5-3-1-4(6)8-2-7-3/h4-6,9,12-15,18,31H,7-8,10-11H2,1-3H3;5-12H,1-4H3;4-11H,1-3H3,(H,25,26);2-6H,1H3;4-6,12-13H,1-3H3;2-4,12-13H,1H3;5-7H,1-4H2;1-2H
• InChIKey: KDHCULDDVPLFTD-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 450.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2260.71
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol?

The IUPAC name of (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol (CID 159101064) is (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol.

What is the SMILES notation for (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol?

The canonical SMILES for (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol is Brc1cc(Br)ncn1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)ncn2)ccn1.CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3Cl)ncn2)ccn1.CC(C)(C)c1cc(B(O)O)ccn1.COC(=O)c1ccc(-c2cc(-c3ccnc(C(C)(C)C)c3)ncn2)c(Cl)c1.COC(=O)c1ccc(-c2cc(Br)ncn2)c(Cl)c1.COC(=O)c1ccc(B(O)O)c(Cl)c1.OC1CCNCC1.

What is the InChIKey of (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol?

The InChIKey is KDHCULDDVPLFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2.C21H20ClN3O2.C20H18ClN3O2.C12H8BrClN2O2.C9H14BNO2.C8H8BClO4.C5H11NO.C4H2Br2N2/c1-25(2,3)23-13-16(6-9-27-23)21-14-22(29-15-28-21)19-5-4-17(12-20(19)26)24(32)30-10-7-18(31)8-11-30;1-21(2,3)19-10-13(7-8-23-19)17-11-18(25-12-24-17)15-6-5-14(9-16(15)22)20(26)27-4;1-20(2,3)18-9-12(6-7-22-18)16-10-17(24-11-23-16)14-5-4-13(19(25)26)8-15(14)21;1-18-12(17)7-2-3-8(9(14)4-7)10-5-11(13)16-6-15-10;1-9(2,3)8-6-7(10(12)13)4-5-11-8;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;7-5-1-3-6-4-2-5;5-3-1-4(6)8-2-7-3/h4-6,9,12-15,18,31H,7-8,10-11H2,1-3H3;5-12H,1-4H3;4-11H,1-3H3,(H,25,26);2-6H,1H3;4-6,12-13H,1-3H3;2-4,12-13H,1H3;5-7H,1-4H2;1-2H.

What are the key properties of (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol?

(2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol has a molecular weight of 2260.71 g/mol, XLogP of 19.49, 14 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2-tert-butyl-4-pyridinyl)boronic acid;4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoic acid;[4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;4,6-dibromopyrimidine;methyl 4-(6-bromopyrimidin-4-yl)-3-chlorobenzoate;methyl 4-[6-(2-tert-butyl-4-pyridinyl)pyrimidin-4-yl]-3-chlorobenzoate;piperidin-4-ol is sourced from PubChem (CID 159101064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).