3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one

C60H62N6O5 — CID 158681598

IUPAC3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccccc1.CCc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.COCc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C28H25N3O2.C19H19N3.C13H18O3/c1-33-19-22-12-14-23(15-13-22)26-18-31-27(24(29-26)16-20-8-4-2-5-9-20)30-25(28(31)32)17-21-10-6-3-7-11-21;1-2-14-8-10-16(11-9-14)18-13-21-19(20)17(22-18)12-15-6-4-3-5-7-15;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h2-15,18,32H,16-17,19H2,1H3;3-11,13H,2,12H2,1H3,(H2,20,21);5-9,13H,3-4,10H2,1-2H3
InChIKeyCQOQDSBDJQTQHQ-UHFFFAOYSA-N
MW947.19 g/mol
LogP11.51
Rot. Bonds18

About 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one

3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one (PubChem CID 158681598) has the molecular formula C60H62N6O5 and a molecular weight of 947.19 g/mol. Its IUPAC name is 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one.

Molecular Properties

Compound Name3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
PubChem CID158681598
Molecular FormulaC60H62N6O5
Molecular Weight947.19 g/mol
Exact Mass946.48
IUPAC Name3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccccc1.CCc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.COCc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C28H25N3O2.C19H19N3.C13H18O3/c1-33-19-22-12-14-23(15-13-22)26-18-31-27(24(29-26)16-20-8-4-2-5-9-20)30-25(28(31)32)17-21-10-6-3-7-11-21;1-2-14-8-10-16(11-9-14)18-13-21-19(20)17(22-18)12-15-6-4-3-5-7-15;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h2-15,18,32H,16-17,19H2,1H3;3-11,13H,2,12H2,1H3,(H2,20,21);5-9,13H,3-4,10H2,1-2H3
InChIKeyCQOQDSBDJQTQHQ-UHFFFAOYSA-N
XLogP11.51
TPSA146.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.19
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The IUPAC name of 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one (CID 158681598) is 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one.
What is the SMILES notation for 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The canonical SMILES for 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one is CCOC(OCC)C(=O)Cc1ccccc1.CCc1ccc(-c2cnc(N)c(Cc3ccccc3)n2)cc1.COCc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
The InChIKey is CQOQDSBDJQTQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2.C19H19N3.C13H18O3/c1-33-19-22-12-14-23(15-13-22)26-18-31-27(24(29-26)16-20-8-4-2-5-9-20)30-25(28(31)32)17-21-10-6-3-7-11-21;1-2-14-8-10-16(11-9-14)18-13-21-19(20)17(22-18)12-15-6-4-3-5-7-15;1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h2-15,18,32H,16-17,19H2,1H3;3-11,13H,2,12H2,1H3,(H2,20,21);5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one?
3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one has a molecular weight of 947.19 g/mol, XLogP of 11.51, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-ethylphenyl)pyrazin-2-amine;2,8-dibenzyl-6-[4-(methoxymethyl)phenyl]imidazo[1,2-a]pyrazin-3-ol;1,1-diethoxy-3-phenylpropan-2-one is sourced from PubChem (CID 158681598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).