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

C64H70N6O6 — CID 158492218

IUPAC3-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
SMILESCCCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1
InChIInChI=1S/C30H29N3O2.C21H23N3O.C13H18O3/c1-2-3-18-35-25-16-14-24(15-17-25)28-21-33-29(26(31-28)19-22-10-6-4-7-11-22)32-27(30(33)34)20-23-12-8-5-9-13-23;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;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h4-17,21,34H,2-3,18-20H2,1H3;4-12,15H,2-3,13-14H2,1H3,(H2,22,23);5-9,13H,3-4,10H2,1-2H3
InChIKeyKRLUYWKGBFIQKM-UHFFFAOYSA-N
MW1019.30 g/mol
LogP13.16
Rot. Bonds23

About 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

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 (PubChem CID 158492218) has the molecular formula C64H70N6O6 and a molecular weight of 1019.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158492218
Molecular FormulaC64H70N6O6
Molecular Weight1019.30 g/mol
Exact Mass1018.54
IUPAC Name3-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
SMILESCCCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1
InChIInChI=1S/C30H29N3O2.C21H23N3O.C13H18O3/c1-2-3-18-35-25-16-14-24(15-17-25)28-21-33-29(26(31-28)19-22-10-6-4-7-11-22)32-27(30(33)34)20-23-12-8-5-9-13-23;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;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h4-17,21,34H,2-3,18-20H2,1H3;4-12,15H,2-3,13-14H2,1H3,(H2,22,23);5-9,13H,3-4,10H2,1-2H3
InChIKeyKRLUYWKGBFIQKM-UHFFFAOYSA-N
XLogP13.16
TPSA156.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.30
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid
CID 174458677
3-benzyl-5-[4-(2-trimethylsilylethoxy)phenyl]pyrazin-2-amine
CID 155887577
8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol
CID 135445694
8-benzyl-2-[(4-ethylphenyl)methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 135934880
8-benzyl-2-[(2-methoxypyrimidin-5-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-ol
CID 137230838
3-benzyl-5-(4-methoxyphenyl)pyrazin-2-amine;ethane
CID 153387650
8-benzyl-2-[[5-(methoxymethyl)furan-2-yl]methyl]-6-phenylimidazo[1,2-a]pyrazin-3-ol
CID 137230886
3-benzyl-5-(4-propan-2-yloxyphenyl)pyrazin-2-amine
CID 58567148
[6-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methyl]-8-benzylimidazo[1,2-a]pyrazin-3-yl]oxymethyl acetate
CID 58960213
8-benzyl-2-[(4-bromophenyl)methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 136879455
N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]hexyl]acetamide
CID 137283505
8-benzyl-2-[(2,6-dimethoxy-3-pyridinyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-ol
CID 137230813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1.CCCCOc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.CCOC(OCC)C(=O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KRLUYWKGBFIQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2.C21H23N3O.C13H18O3/c1-2-3-18-35-25-16-14-24(15-17-25)28-21-33-29(26(31-28)19-22-10-6-4-7-11-22)32-27(30(33)34)20-23-12-8-5-9-13-23;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;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h4-17,21,34H,2-3,18-20H2,1H3;4-12,15H,2-3,13-14H2,1H3,(H2,22,23);5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1019.30 g/mol, XLogP of 13.16, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158492218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).