methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate

C13H13N3O3 — CID 156816726

IUPACmethyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(CO)cc2)cnc1N
InChIInChI=1S/C13H13N3O3/c1-19-13(18)11-12(14)15-6-10(16-11)9-4-2-8(7-17)3-5-9/h2-6,17H,7H2,1H3,(H2,14,15)
InChIKeyMPVGLAAPNQWHGU-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.00
Rot. Bonds3

About methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate

methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate (PubChem CID 156816726) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
PubChem CID156816726
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namemethyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(CO)cc2)cnc1N
InChIInChI=1S/C13H13N3O3/c1-19-13(18)11-12(14)15-6-10(16-11)9-4-2-8(7-17)3-5-9/h2-6,17H,7H2,1H3,(H2,14,15)
InChIKeyMPVGLAAPNQWHGU-UHFFFAOYSA-N
XLogP1.00
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate (CID 156816726) is methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate is COC(=O)c1nc(-c2ccc(CO)cc2)cnc1N.
What is the InChIKey of methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate?
The InChIKey is MPVGLAAPNQWHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13(18)11-12(14)15-6-10(16-11)9-4-2-8(7-17)3-5-9/h2-6,17H,7H2,1H3,(H2,14,15).
What are the key properties of methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate?
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate has a molecular weight of 259.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 156816726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).