bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine

C44H48N6O4 — CID 139049927

IUPACbis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
SMILESCc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1nc(C)c(C)nc1C.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C12H12N2.C10H8N2.C8H12N2.2C7H8O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*1-5-6(8)3-2-4-7(5)9/h3-10H,1-2H2;1-8H;1-4H3;2*2-4,8-9H,1H3
InChIKeyKRWGXBLZKASCHD-UHFFFAOYSA-N
MW724.91 g/mol
LogP8.93
Rot. Bonds4

About bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine

bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine (PubChem CID 139049927) has the molecular formula C44H48N6O4 and a molecular weight of 724.91 g/mol. Its IUPAC name is bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine.

Molecular Properties

Compound Namebis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
PubChem CID139049927
Molecular FormulaC44H48N6O4
Molecular Weight724.91 g/mol
Exact Mass724.37
IUPAC Namebis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
SMILESCc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1nc(C)c(C)nc1C.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C12H12N2.C10H8N2.C8H12N2.2C7H8O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*1-5-6(8)3-2-4-7(5)9/h3-10H,1-2H2;1-8H;1-4H3;2*2-4,8-9H,1H3
InChIKeyKRWGXBLZKASCHD-UHFFFAOYSA-N
XLogP8.93
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
2-[[2-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15493502
5-(2,6-Dipyridin-2-yl-4-pyridinyl)benzene-1,3-diol
CID 23516660
[(E)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-[(Z)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-nickel
CID 135484770
[(Z)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-[(E)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-copper
CID 135484771
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-6-(((2-hydroxybenzyl)(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 11445866
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 11520037
2-[[Benzyl(pyridin-2-ylmethyl)amino]methyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 12105606
2,6-Bis({[(2-hydroxyphenyl)methyl]-(2-pyridinylmethyl)amino}methyl)-4-methylphenol
CID 12989395
2-[[2-[(2-Hydroxyphenyl)methyl-(2-methyl-3-pyridinyl)amino]ethyl-(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 91200178

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The IUPAC name of bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine (CID 139049927) is bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine.
What is the SMILES notation for bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The canonical SMILES for bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine is Cc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1nc(C)c(C)nc1C.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The InChIKey is KRWGXBLZKASCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C10H8N2.C8H12N2.2C7H8O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*1-5-6(8)3-2-4-7(5)9/h3-10H,1-2H2;1-8H;1-4H3;2*2-4,8-9H,1H3.
What are the key properties of bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine has a molecular weight of 724.91 g/mol, XLogP of 8.93, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine is sourced from PubChem (CID 139049927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).