3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid

C10H13N3O4 — CID 55107553

IUPAC3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCC1COCCO1
InChIInChI=1S/C10H13N3O4/c14-10(15)8-9(12-2-1-11-8)13-5-7-6-16-3-4-17-7/h1-2,7H,3-6H2,(H,12,13)(H,14,15)
InChIKeyMBPXUHWNWYDECC-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.00
Rot. Bonds4

About 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid

3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid (PubChem CID 55107553) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid
PubChem CID55107553
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCC1COCCO1
InChIInChI=1S/C10H13N3O4/c14-10(15)8-9(12-2-1-11-8)13-5-7-6-16-3-4-17-7/h1-2,7H,3-6H2,(H,12,13)(H,14,15)
InChIKeyMBPXUHWNWYDECC-UHFFFAOYSA-N
XLogP0.00
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid (CID 55107553) is 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid?
The InChIKey is MBPXUHWNWYDECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c14-10(15)8-9(12-2-1-11-8)13-5-7-6-16-3-4-17-7/h1-2,7H,3-6H2,(H,12,13)(H,14,15).
What are the key properties of 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid?
3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 55107553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).