(2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C46H42BBrN16O6 — CID 159592648

About (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

(2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 159592648) has the molecular formula C46H42BBrN16O6 and a molecular weight of 1005.66 g/mol. Its IUPAC name is (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 159592648
• Molecular Formula: C46H42BBrN16O6
• Molecular Weight: 1005.66 g/mol
• Exact Mass: 1004.27
• IUPAC Name: (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2-c2cnc(N)nc2)n2nnnc2N1.CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Br)n2nnnc2N1.Nc1ncc(B(O)O)cn1
• InChI: InChI=1S/C23H20N8O2.C19H16BrN5O2.C4H6BN3O2/c1-14-19(21(32)33-13-15-7-3-2-4-8-15)20(31-23(27-14)28-29-30-31)18-10-6-5-9-17(18)16-11-25-22(24)26-12-16;1-12-16(18(26)27-11-13-7-3-2-4-8-13)17(14-9-5-6-10-15(14)20)25-19(21-12)22-23-24-25;6-4-7-1-3(2-8-4)5(9)10/h2-12,20H,13H2,1H3,(H2,24,25,26)(H,27,28,30);2-10,17H,11H2,1H3,(H,21,22,24);1-2,9-10H,(H2,6,7,8)
• InChIKey: MKKXXGHTIAFJLM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 307.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 159592648) is (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2-c2cnc(N)nc2)n2nnnc2N1.CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2Br)n2nnnc2N1.Nc1ncc(B(O)O)cn1.

What is the InChIKey of (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is MKKXXGHTIAFJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2.C19H16BrN5O2.C4H6BN3O2/c1-14-19(21(32)33-13-15-7-3-2-4-8-15)20(31-23(27-14)28-29-30-31)18-10-6-5-9-17(18)16-11-25-22(24)26-12-16;1-12-16(18(26)27-11-13-7-3-2-4-8-13)17(14-9-5-6-10-15(14)20)25-19(21-12)22-23-24-25;6-4-7-1-3(2-8-4)5(9)10/h2-12,20H,13H2,1H3,(H2,24,25,26)(H,27,28,30);2-10,17H,11H2,1H3,(H,21,22,24);1-2,9-10H,(H2,6,7,8).

What are the key properties of (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

(2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 1005.66 g/mol, XLogP of 3.95, 10 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 159592648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).