7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C15H15F3N8O2 — CID 155862203

IUPAC7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCn3c(Cn4cncn4)cnc3C2)nc1
InChIInChI=1S/C13H14N8.C2HF3O2/c1-2-15-13(16-3-1)19-4-5-21-11(6-17-12(21)8-19)7-20-10-14-9-18-20;3-2(4,5)1(6)7/h1-3,6,9-10H,4-5,7-8H2;(H,6,7)
InChIKeyNWMLNNOUDKTWEA-UHFFFAOYSA-N
MW396.33 g/mol
LogP0.97
Rot. Bonds3

About 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155862203) has the molecular formula C15H15F3N8O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155862203
Molecular FormulaC15H15F3N8O2
Molecular Weight396.33 g/mol
Exact Mass396.13
IUPAC Name7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCn3c(Cn4cncn4)cnc3C2)nc1
InChIInChI=1S/C13H14N8.C2HF3O2/c1-2-15-13(16-3-1)19-4-5-21-11(6-17-12(21)8-19)7-20-10-14-9-18-20;3-2(4,5)1(6)7/h1-3,6,9-10H,4-5,7-8H2;(H,6,7)
InChIKeyNWMLNNOUDKTWEA-UHFFFAOYSA-N
XLogP0.97
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155862203) is 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCn3c(Cn4cncn4)cnc3C2)nc1.
What is the InChIKey of 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is NWMLNNOUDKTWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8.C2HF3O2/c1-2-15-13(16-3-1)19-4-5-21-11(6-17-12(21)8-19)7-20-10-14-9-18-20;3-2(4,5)1(6)7/h1-3,6,9-10H,4-5,7-8H2;(H,6,7).
What are the key properties of 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 396.33 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrimidin-2-yl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).