3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane

C111H139B2Br2N9O14 — CID 161246023

IUPAC3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(O)cc2)OC1(C)C.CCCCCBr.CCCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(OCC)C(=O)Cc1ccc(C)cc1.Nc1ncc(Br)nc1Cc1ccccc1.OCCCCOc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C30H29N3O4.C22H25N3O.C17H27BO3.C14H20O3.C12H17BO3.C11H10BrN3.C5H11Br/c34-16-4-5-17-37-25-14-10-23(11-15-25)28-20-33-29(26(31-28)18-21-6-2-1-3-7-21)32-27(30(33)36)19-22-8-12-24(35)13-9-22;1-2-3-7-14-26-19-12-10-18(11-13-19)21-16-24-22(23)20(25-21)15-17-8-5-4-6-9-17;1-6-7-8-13-19-15-11-9-14(10-12-15)18-20-16(2,3)17(4,5)21-18;1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-10-7-14-11(13)9(15-10)6-8-4-2-1-3-5-8;1-2-3-4-5-6/h1-3,6-15,20,34-36H,4-5,16-19H2;4-6,8-13,16H,2-3,7,14-15H2,1H3,(H2,23,24);9-12H,6-8,13H2,1-5H3;6-9,14H,4-5,10H2,1-3H3;5-8,14H,1-4H3;1-5,7H,6H2,(H2,13,14);2-5H2,1H3
InChIKeyPHRXALUGTQBOKK-UHFFFAOYSA-N
MW2004.81 g/mol
LogP22.76
Rot. Bonds37

About 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane

3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 161246023) has the molecular formula C111H139B2Br2N9O14 and a molecular weight of 2004.81 g/mol. Its IUPAC name is 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane
PubChem CID161246023
Molecular FormulaC111H139B2Br2N9O14
Molecular Weight2004.81 g/mol
Exact Mass2001.90
IUPAC Name3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(O)cc2)OC1(C)C.CCCCCBr.CCCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(OCC)C(=O)Cc1ccc(C)cc1.Nc1ncc(Br)nc1Cc1ccccc1.OCCCCOc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C30H29N3O4.C22H25N3O.C17H27BO3.C14H20O3.C12H17BO3.C11H10BrN3.C5H11Br/c34-16-4-5-17-37-25-14-10-23(11-15-25)28-20-33-29(26(31-28)18-21-6-2-1-3-7-21)32-27(30(33)36)19-22-8-12-24(35)13-9-22;1-2-3-7-14-26-19-12-10-18(11-13-19)21-16-24-22(23)20(25-21)15-17-8-5-4-6-9-17;1-6-7-8-13-19-15-11-9-14(10-12-15)18-20-16(2,3)17(4,5)21-18;1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-10-7-14-11(13)9(15-10)6-8-4-2-1-3-5-8;1-2-3-4-5-6/h1-3,6-15,20,34-36H,4-5,16-19H2;4-6,8-13,16H,2-3,7,14-15H2,1H3,(H2,23,24);9-12H,6-8,13H2,1-5H3;6-9,14H,4-5,10H2,1-3H3;5-8,14H,1-4H3;1-5,7H,6H2,(H2,13,14);2-5H2,1H3
InChIKeyPHRXALUGTQBOKK-UHFFFAOYSA-N
XLogP22.76
TPSA314.85 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.81
LogP ≤ 522.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane (CID 161246023) is 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(O)cc2)OC1(C)C.CCCCCBr.CCCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(OCC)C(=O)Cc1ccc(C)cc1.Nc1ncc(Br)nc1Cc1ccccc1.OCCCCOc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is PHRXALUGTQBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4.C22H25N3O.C17H27BO3.C14H20O3.C12H17BO3.C11H10BrN3.C5H11Br/c34-16-4-5-17-37-25-14-10-23(11-15-25)28-20-33-29(26(31-28)18-21-6-2-1-3-7-21)32-27(30(33)36)19-22-8-12-24(35)13-9-22;1-2-3-7-14-26-19-12-10-18(11-13-19)21-16-24-22(23)20(25-21)15-17-8-5-4-6-9-17;1-6-7-8-13-19-15-11-9-14(10-12-15)18-20-16(2,3)17(4,5)21-18;1-4-16-14(17-5-2)13(15)10-12-8-6-11(3)7-9-12;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-10-7-14-11(13)9(15-10)6-8-4-2-1-3-5-8;1-2-3-4-5-6/h1-3,6-15,20,34-36H,4-5,16-19H2;4-6,8-13,16H,2-3,7,14-15H2,1H3,(H2,23,24);9-12H,6-8,13H2,1-5H3;6-9,14H,4-5,10H2,1-3H3;5-8,14H,1-4H3;1-5,7H,6H2,(H2,13,14);2-5H2,1H3.
What are the key properties of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane?
3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 2004.81 g/mol, XLogP of 22.76, 37 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-[4-(4-hydroxybutoxy)phenyl]-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;1-bromopentane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4-pentoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161246023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).