methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate

C10H14BrN3O4 — CID 171892731

IUPACmethyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C(O)C(O)CCBr)cnc1N
InChIInChI=1S/C10H14BrN3O4/c1-18-10(17)7-9(12)13-4-5(14-7)8(16)6(15)2-3-11/h4,6,8,15-16H,2-3H2,1H3,(H2,12,13)
InChIKeyWOMWGMJKWCPMCR-UHFFFAOYSA-N
MW320.14 g/mol
LogP0.02
Rot. Bonds5

About methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate

methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate (PubChem CID 171892731) has the molecular formula C10H14BrN3O4 and a molecular weight of 320.14 g/mol. Its IUPAC name is methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate
PubChem CID171892731
Molecular FormulaC10H14BrN3O4
Molecular Weight320.14 g/mol
Exact Mass319.02
IUPAC Namemethyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C(O)C(O)CCBr)cnc1N
InChIInChI=1S/C10H14BrN3O4/c1-18-10(17)7-9(12)13-4-5(14-7)8(16)6(15)2-3-11/h4,6,8,15-16H,2-3H2,1H3,(H2,12,13)
InChIKeyWOMWGMJKWCPMCR-UHFFFAOYSA-N
XLogP0.02
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyrazine-2-carboxylic acid
CID 171866602
ethyl 4-(5,6-diaminopyrazin-2-yl)-3,4-dihydroxybutanoate
CID 171897017
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681
methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
CID 171874724
methyl 6-amino-5-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171881890
ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171892688
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
1-(5-amino-6-chloropyrazin-2-yl)butane-1,2,4-triol
CID 171872100
methyl 6-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885474
ethyl 3-(5-amino-6-methoxypyrazin-2-yl)-2,3-dihydroxypropanoate
CID 171866243
methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894263

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate (CID 171892731) is methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate is COC(=O)c1nc(C(O)C(O)CCBr)cnc1N.
What is the InChIKey of methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate?
The InChIKey is WOMWGMJKWCPMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4/c1-18-10(17)7-9(12)13-4-5(14-7)8(16)6(15)2-3-11/h4,6,8,15-16H,2-3H2,1H3,(H2,12,13).
What are the key properties of methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate?
methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate has a molecular weight of 320.14 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate is sourced from PubChem (CID 171892731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).