6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid

C55H58BBrN6O10 — CID 159817453

About 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid

6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid (PubChem CID 159817453) has the molecular formula C55H58BBrN6O10 and a molecular weight of 1053.82 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid.

Molecular Properties

• Compound Name: 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid
• PubChem CID: 159817453
• Molecular Formula: C55H58BBrN6O10
• Molecular Weight: 1053.82 g/mol
• Exact Mass: 1052.35
• IUPAC Name: 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid
• SMILES: CC(C)N1CCn2c(Cc3ccccc3-c3ccc(CO)cc3)nc(=O)c(O)c2C1=O.CC(C)N1CCn2c(Cc3ccccc3Br)nc(=O)c(OCc3ccccc3)c2C1=O.COc1ccc(B(O)O)cc1
• InChI: InChI=1S/C24H24BrN3O3.C24H25N3O4.C7H9BO3/c1-16(2)27-12-13-28-20(14-18-10-6-7-11-19(18)25)26-23(29)22(21(28)24(27)30)31-15-17-8-4-3-5-9-17;1-15(2)26-11-12-27-20(25-23(30)22(29)21(27)24(26)31)13-18-5-3-4-6-19(18)17-9-7-16(14-28)8-10-17;1-11-7-4-2-6(3-5-7)8(9)10/h3-11,16H,12-15H2,1-2H3;3-10,15,28-29H,11-14H2,1-2H3;2-5,9-10H,1H3
• InChIKey: NLUILQNYEZCOOD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 209.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.82
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid?

The IUPAC name of 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid (CID 159817453) is 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid.

What is the SMILES notation for 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid?

The canonical SMILES for 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid is CC(C)N1CCn2c(Cc3ccccc3-c3ccc(CO)cc3)nc(=O)c(O)c2C1=O.CC(C)N1CCn2c(Cc3ccccc3Br)nc(=O)c(OCc3ccccc3)c2C1=O.COc1ccc(B(O)O)cc1.

What is the InChIKey of 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid?

The InChIKey is NLUILQNYEZCOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O3.C24H25N3O4.C7H9BO3/c1-16(2)27-12-13-28-20(14-18-10-6-7-11-19(18)25)26-23(29)22(21(28)24(27)30)31-15-17-8-4-3-5-9-17;1-15(2)26-11-12-27-20(25-23(30)22(29)21(27)24(26)31)13-18-5-3-4-6-19(18)17-9-7-16(14-28)8-10-17;1-11-7-4-2-6(3-5-7)8(9)10/h3-11,16H,12-15H2,1-2H3;3-10,15,28-29H,11-14H2,1-2H3;2-5,9-10H,1H3.

What are the key properties of 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid?

6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid has a molecular weight of 1053.82 g/mol, XLogP of 5.98, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-bromophenyl)methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;9-hydroxy-6-[[2-[4-(hydroxymethyl)phenyl]phenyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione;(4-methoxyphenyl)boronic acid is sourced from PubChem (CID 159817453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).