5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid

C11H13N3O3 — CID 122055664

IUPAC5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCC=CO2)cn1
InChIInChI=1S/C11H13N3O3/c15-11(16)9-6-14-10(7-12-9)13-5-8-3-1-2-4-17-8/h2,4,6-8H,1,3,5H2,(H,13,14)(H,15,16)
InChIKeyKQHCEJNATKRBFP-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.28
Rot. Bonds4

About 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid

5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid (PubChem CID 122055664) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid
PubChem CID122055664
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCC=CO2)cn1
InChIInChI=1S/C11H13N3O3/c15-11(16)9-6-14-10(7-12-9)13-5-8-3-1-2-4-17-8/h2,4,6-8H,1,3,5H2,(H,13,14)(H,15,16)
InChIKeyKQHCEJNATKRBFP-UHFFFAOYSA-N
XLogP1.28
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid (CID 122055664) is 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid is O=C(O)c1cnc(NCC2CCC=CO2)cn1.
What is the InChIKey of 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid?
The InChIKey is KQHCEJNATKRBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-11(16)9-6-14-10(7-12-9)13-5-8-3-1-2-4-17-8/h2,4,6-8H,1,3,5H2,(H,13,14)(H,15,16).
What are the key properties of 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid?
5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 122055664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).