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

C108H133B2Br2N9O13 — CID 158310003

IUPAC3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCC1(C)OB(c2ccc(O)cc2)OC1(C)C.CCCCBr.CCCCOc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(OCC)C(=O)Cc1ccc(C)cc1.Nc1ncc(Br)nc1Cc1ccccc1
InChIInChI=1S/C30H29N3O3.C21H23N3O.C16H25BO3.C14H20O3.C12H17BO3.C11H10BrN3.C4H9Br/c1-2-3-17-36-25-15-11-23(12-16-25)28-20-33-29(26(31-28)18-21-7-5-4-6-8-21)32-27(30(33)35)19-22-9-13-24(34)14-10-22;1-2-3-13-25-18-11-9-17(10-12-18)20-15-23-21(22)19(24-20)14-16-7-5-4-6-8-16;1-6-7-12-18-14-10-8-13(9-11-14)17-19-15(2,3)16(4,5)20-17;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/h4-16,20,34-35H,2-3,17-19H2,1H3;4-12,15H,2-3,13-14H2,1H3,(H2,22,23);8-11H,6-7,12H2,1-5H3;6-9,14H,4-5,10H2,1-3H3;5-8,14H,1-4H3;1-5,7H,6H2,(H2,13,14);2-4H2,1H3
InChIKeyOBYMTJWNKDGTIH-UHFFFAOYSA-N
MW1946.73 g/mol
LogP22.62
Rot. Bonds33

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

3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 158310003) has the molecular formula C108H133B2Br2N9O13 and a molecular weight of 1946.73 g/mol. Its IUPAC name is 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

Compound Name3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
PubChem CID158310003
Molecular FormulaC108H133B2Br2N9O13
Molecular Weight1946.73 g/mol
Exact Mass1943.86
IUPAC Name3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCC1(C)OB(c2ccc(O)cc2)OC1(C)C.CCCCBr.CCCCOc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(OCC)C(=O)Cc1ccc(C)cc1.Nc1ncc(Br)nc1Cc1ccccc1
InChIInChI=1S/C30H29N3O3.C21H23N3O.C16H25BO3.C14H20O3.C12H17BO3.C11H10BrN3.C4H9Br/c1-2-3-17-36-25-15-11-23(12-16-25)28-20-33-29(26(31-28)18-21-7-5-4-6-8-21)32-27(30(33)35)19-22-9-13-24(34)14-10-22;1-2-3-13-25-18-11-9-17(10-12-18)20-15-23-21(22)19(24-20)14-16-7-5-4-6-8-16;1-6-7-12-18-14-10-8-13(9-11-14)17-19-15(2,3)16(4,5)20-17;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/h4-16,20,34-35H,2-3,17-19H2,1H3;4-12,15H,2-3,13-14H2,1H3,(H2,22,23);8-11H,6-7,12H2,1-5H3;6-9,14H,4-5,10H2,1-3H3;5-8,14H,1-4H3;1-5,7H,6H2,(H2,13,14);2-4H2,1H3
InChIKeyOBYMTJWNKDGTIH-UHFFFAOYSA-N
XLogP22.62
TPSA294.62 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.73
LogP ≤ 522.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

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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Related Compounds

CID 157437074
CID 157437074
CID 157760386
CID 157760386
3-Benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-(4-butoxyphenyl)imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
CID 158492218
3-Benzyl-5-(4-propoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
CID 158639665
3-Benzyl-5-(4-methylphenyl)pyrazin-2-amine;[4-(2,8-dibenzyl-3-hydroxyimidazo[1,2-a]pyrazin-6-yl)phenyl] 3-(pyridin-2-yldisulfanyl)propyl carbonate;2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one;3-(pyridin-2-yldisulfanyl)propan-1-ol
CID 158660400
3-Benzyl-5-(4-pentoxyphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(4-hydroxybutoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
CID 158787395
3-Benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-[4-(3-methoxypropoxy)phenyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-[4-(3-methoxypropoxy)phenyl]pyrazin-2-amine;1-bromo-3-methoxypropane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;2-[4-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158981998
3-Benzyl-5-bromopyrazin-2-amine;8-benzyl-2-[(4-hydroxyphenyl)methyl]-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-[4-(methoxymethyl)phenyl]pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;2-[4-(methoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)
CID 159024951
4-(5-Amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;2-oxo-3-(4-phenylmethoxyphenyl)propanal;dihydrochloride
CID 159132068
3-Benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-ethylphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;dichloropalladium;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;2-(4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(triphenylphosphane)
CID 159276408
Sodium;6-[4-(2-azidoethoxy)phenyl]-8-benzyl-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;5-[4-(2-azidoethoxy)phenyl]-3-benzylpyrazin-2-amine;2-[4-(2-azidoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-benzyl-5-bromopyrazin-2-amine;2-[4-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;deuterio(fluoro)methane;1,2-dibromoethane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;azide
CID 160355550
CID 160445430
CID 160445430

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The IUPAC name of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 158310003) is 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.
What is the SMILES notation for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The canonical SMILES for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is CC1(C)OB(c2ccc(O)cc2)OC1(C)C.CCCCBr.CCCCOc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(OCC)C(=O)Cc1ccc(C)cc1.Nc1ncc(Br)nc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The InChIKey is OBYMTJWNKDGTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3.C21H23N3O.C16H25BO3.C14H20O3.C12H17BO3.C11H10BrN3.C4H9Br/c1-2-3-17-36-25-15-11-23(12-16-25)28-20-33-29(26(31-28)18-21-7-5-4-6-8-21)32-27(30(33)35)19-22-9-13-24(34)14-10-22;1-2-3-13-25-18-11-9-17(10-12-18)20-15-23-21(22)19(24-20)14-16-7-5-4-6-8-16;1-6-7-12-18-14-10-8-13(9-11-14)17-19-15(2,3)16(4,5)20-17;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/h4-16,20,34-35H,2-3,17-19H2,1H3;4-12,15H,2-3,13-14H2,1H3,(H2,22,23);8-11H,6-7,12H2,1-5H3;6-9,14H,4-5,10H2,1-3H3;5-8,14H,1-4H3;1-5,7H,6H2,(H2,13,14);2-4H2,1H3.
What are the key properties of 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 1946.73 g/mol, XLogP of 22.62, 33 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-bromopyrazin-2-amine;8-benzyl-6-(4-butoxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-benzyl-5-(4-butoxyphenyl)pyrazin-2-amine;1-bromobutane;2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,1-diethoxy-3-(4-methylphenyl)propan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 158310003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).