4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol

C13H15N3O3 — CID 107730827

IUPAC4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol
SMILESCc1cnc(CNCc2ccc(O)c(O)c2O)cn1
InChIInChI=1S/C13H15N3O3/c1-8-4-16-10(7-15-8)6-14-5-9-2-3-11(17)13(19)12(9)18/h2-4,7,14,17-19H,5-6H2,1H3
InChIKeyQVCXLPCPLROHMI-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.19
Rot. Bonds4

About 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol

4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol (PubChem CID 107730827) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol
PubChem CID107730827
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol
SMILESCc1cnc(CNCc2ccc(O)c(O)c2O)cn1
InChIInChI=1S/C13H15N3O3/c1-8-4-16-10(7-15-8)6-14-5-9-2-3-11(17)13(19)12(9)18/h2-4,7,14,17-19H,5-6H2,1H3
InChIKeyQVCXLPCPLROHMI-UHFFFAOYSA-N
XLogP1.19
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62846595
1-(2-bromo-4-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62848282
1-[(5-methylpyrazin-2-yl)methylamino]propan-2-ol
CID 62847369
1-(5-chloro-2-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 114842312
1-(4-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62846962
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
3-chloro-N'-hydroxy-4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 102667128
N',N'-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]ethane-1,2-diamine
CID 62845919
1-(1-benzothiophen-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62848267
N-[(5-methylpyrazin-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)methanamine
CID 62848075
4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
CID 62845546
1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62845547

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol (CID 107730827) is 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol is Cc1cnc(CNCc2ccc(O)c(O)c2O)cn1.
What is the InChIKey of 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol?
The InChIKey is QVCXLPCPLROHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-4-16-10(7-15-8)6-14-5-9-2-3-11(17)13(19)12(9)18/h2-4,7,14,17-19H,5-6H2,1H3.
What are the key properties of 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol?
4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol has a molecular weight of 261.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).