5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid

C12H16FN3O3 — CID 122057936

IUPAC5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2(CF)CCOCC2)cn1
InChIInChI=1S/C12H16FN3O3/c13-7-12(1-3-19-4-2-12)8-16-10-6-14-9(5-15-10)11(17)18/h5-6H,1-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyMNTMJLSIOVQWSH-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.35
Rot. Bonds5

About 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid

5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122057936) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122057936
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2(CF)CCOCC2)cn1
InChIInChI=1S/C12H16FN3O3/c13-7-12(1-3-19-4-2-12)8-16-10-6-14-9(5-15-10)11(17)18/h5-6H,1-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyMNTMJLSIOVQWSH-UHFFFAOYSA-N
XLogP1.35
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid (CID 122057936) is 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NCC2(CF)CCOCC2)cn1.
What is the InChIKey of 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is MNTMJLSIOVQWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-7-12(1-3-19-4-2-12)8-16-10-6-14-9(5-15-10)11(17)18/h5-6H,1-4,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid?
5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).