2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine

C46H56N8O4 — CID 161256249

IUPAC2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine
SMILESCCOC(OCC)OCC.CCOC1N(c2ccc(C)cc2)c2nccnc2N1c1ccc(C)cc1.Cc1ccc(Nc2nccnc2Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22N4O.C18H18N4.C7H16O3/c1-4-26-21-24(17-9-5-15(2)6-10-17)19-20(23-14-13-22-19)25(21)18-11-7-16(3)8-12-18;1-13-3-7-15(8-4-13)21-17-18(20-12-11-19-17)22-16-9-5-14(2)6-10-16;1-4-8-7(9-5-2)10-6-3/h5-14,21H,4H2,1-3H3;3-12H,1-2H3,(H,19,21)(H,20,22);7H,4-6H2,1-3H3
InChIKeyVBYLECOKELRQBX-UHFFFAOYSA-N
MW785.01 g/mol
LogP10.66
Rot. Bonds14

About 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine

2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine (PubChem CID 161256249) has the molecular formula C46H56N8O4 and a molecular weight of 785.01 g/mol. Its IUPAC name is 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine.

Molecular Properties

Compound Name2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine
PubChem CID161256249
Molecular FormulaC46H56N8O4
Molecular Weight785.01 g/mol
Exact Mass784.44
IUPAC Name2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine
SMILESCCOC(OCC)OCC.CCOC1N(c2ccc(C)cc2)c2nccnc2N1c1ccc(C)cc1.Cc1ccc(Nc2nccnc2Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22N4O.C18H18N4.C7H16O3/c1-4-26-21-24(17-9-5-15(2)6-10-17)19-20(23-14-13-22-19)25(21)18-11-7-16(3)8-12-18;1-13-3-7-15(8-4-13)21-17-18(20-12-11-19-17)22-16-9-5-14(2)6-10-16;1-4-8-7(9-5-2)10-6-3/h5-14,21H,4H2,1-3H3;3-12H,1-2H3,(H,19,21)(H,20,22);7H,4-6H2,1-3H3
InChIKeyVBYLECOKELRQBX-UHFFFAOYSA-N
XLogP10.66
TPSA119.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.01
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine?
The IUPAC name of 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine (CID 161256249) is 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine.
What is the SMILES notation for 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine?
The canonical SMILES for 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine is CCOC(OCC)OCC.CCOC1N(c2ccc(C)cc2)c2nccnc2N1c1ccc(C)cc1.Cc1ccc(Nc2nccnc2Nc2ccc(C)cc2)cc1.
What is the InChIKey of 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine?
The InChIKey is VBYLECOKELRQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C18H18N4.C7H16O3/c1-4-26-21-24(17-9-5-15(2)6-10-17)19-20(23-14-13-22-19)25(21)18-11-7-16(3)8-12-18;1-13-3-7-15(8-4-13)21-17-18(20-12-11-19-17)22-16-9-5-14(2)6-10-16;1-4-8-7(9-5-2)10-6-3/h5-14,21H,4H2,1-3H3;3-12H,1-2H3,(H,19,21)(H,20,22);7H,4-6H2,1-3H3.
What are the key properties of 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine?
2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine has a molecular weight of 785.01 g/mol, XLogP of 10.66, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(4-methylphenyl)pyrazine-2,3-diamine;diethoxymethoxyethane;2-ethoxy-1,3-bis(4-methylphenyl)-2H-imidazo[4,5-b]pyrazine is sourced from PubChem (CID 161256249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).