ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate

C62H65IN18O8 — CID 158393480

IUPACethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate
SMILESCC.COC(=O)c1ccc(CCc2cnccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cncc(C)n2)cc1.COC(=O)c1cnc(CN)cn1.Cc1cncc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Ic1cnccn1
InChIInChI=1S/C18H17N5O2.C17H16N6O2.C14H14N2O2.C7H9N3O2.C4H3IN2.C2H6/c1-13-9-20-11-17(22-13)23(16-10-19-7-8-21-16)12-14-3-5-15(6-4-14)18(24)25-2;1-12-8-19-10-16(21-12)23(15-9-18-6-7-20-15)11-13-2-4-14(5-3-13)17(24)22-25;1-18-14(17)12-5-2-11(3-6-12)4-7-13-10-15-8-9-16-13;1-12-7(11)6-4-9-5(2-8)3-10-6;5-4-3-6-1-2-7-4;1-2/h3-11H,12H2,1-2H3;2-10,25H,11H2,1H3,(H,22,24);2-3,5-6,8-10H,4,7H2,1H3;3-4H,2,8H2,1H3;1-3H;1-2H3
InChIKeyGXGIPPLFUIDPMS-UHFFFAOYSA-N
MW1317.22 g/mol
LogP8.61
Rot. Bonds16

About ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate

ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate (PubChem CID 158393480) has the molecular formula C62H65IN18O8 and a molecular weight of 1317.22 g/mol. Its IUPAC name is ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate.

Molecular Properties

Compound Nameethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate
PubChem CID158393480
Molecular FormulaC62H65IN18O8
Molecular Weight1317.22 g/mol
Exact Mass1316.43
IUPAC Nameethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate
SMILESCC.COC(=O)c1ccc(CCc2cnccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cncc(C)n2)cc1.COC(=O)c1cnc(CN)cn1.Cc1cncc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Ic1cnccn1
InChIInChI=1S/C18H17N5O2.C17H16N6O2.C14H14N2O2.C7H9N3O2.C4H3IN2.C2H6/c1-13-9-20-11-17(22-13)23(16-10-19-7-8-21-16)12-14-3-5-15(6-4-14)18(24)25-2;1-12-8-19-10-16(21-12)23(15-9-18-6-7-20-15)11-13-2-4-14(5-3-13)17(24)22-25;1-18-14(17)12-5-2-11(3-6-12)4-7-13-10-15-8-9-16-13;1-12-7(11)6-4-9-5(2-8)3-10-6;5-4-3-6-1-2-7-4;1-2/h3-11H,12H2,1-2H3;2-10,25H,11H2,1H3,(H,22,24);2-3,5-6,8-10H,4,7H2,1H3;3-4H,2,8H2,1H3;1-3H;1-2H3
InChIKeyGXGIPPLFUIDPMS-UHFFFAOYSA-N
XLogP8.61
TPSA341.19 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.22
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate?
The IUPAC name of ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate (CID 158393480) is ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate.
What is the SMILES notation for ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate?
The canonical SMILES for ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate is CC.COC(=O)c1ccc(CCc2cnccn2)cc1.COC(=O)c1ccc(CN(c2cnccn2)c2cncc(C)n2)cc1.COC(=O)c1cnc(CN)cn1.Cc1cncc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Ic1cnccn1.
What is the InChIKey of ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate?
The InChIKey is GXGIPPLFUIDPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.C17H16N6O2.C14H14N2O2.C7H9N3O2.C4H3IN2.C2H6/c1-13-9-20-11-17(22-13)23(16-10-19-7-8-21-16)12-14-3-5-15(6-4-14)18(24)25-2;1-12-8-19-10-16(21-12)23(15-9-18-6-7-20-15)11-13-2-4-14(5-3-13)17(24)22-25;1-18-14(17)12-5-2-11(3-6-12)4-7-13-10-15-8-9-16-13;1-12-7(11)6-4-9-5(2-8)3-10-6;5-4-3-6-1-2-7-4;1-2/h3-11H,12H2,1-2H3;2-10,25H,11H2,1H3,(H,22,24);2-3,5-6,8-10H,4,7H2,1H3;3-4H,2,8H2,1H3;1-3H;1-2H3.
What are the key properties of ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate?
ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate has a molecular weight of 1317.22 g/mol, XLogP of 8.61, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hydroxy-4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzamide;2-iodopyrazine;methyl 5-(aminomethyl)pyrazine-2-carboxylate;methyl 4-[[(6-methylpyrazin-2-yl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-(2-pyrazin-2-ylethyl)benzoate is sourced from PubChem (CID 158393480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).