2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C15H17F3N4O5 — CID 167886489

IUPAC2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1cc(CNc2nc(C(=O)O)co2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N4O3.C2HF3O2/c1-3-17(2)11-6-9(4-5-14-11)7-15-13-16-10(8-20-13)12(18)19;3-2(4,5)1(6)7/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,18,19);(H,6,7)
InChIKeyNPQHEBAPMZUKTK-UHFFFAOYSA-N
MW390.32 g/mol
LogP2.47
Rot. Bonds6

About 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167886489) has the molecular formula C15H17F3N4O5 and a molecular weight of 390.32 g/mol. Its IUPAC name is 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167886489
Molecular FormulaC15H17F3N4O5
Molecular Weight390.32 g/mol
Exact Mass390.12
IUPAC Name2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1cc(CNc2nc(C(=O)O)co2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N4O3.C2HF3O2/c1-3-17(2)11-6-9(4-5-14-11)7-15-13-16-10(8-20-13)12(18)19;3-2(4,5)1(6)7/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,18,19);(H,6,7)
InChIKeyNPQHEBAPMZUKTK-UHFFFAOYSA-N
XLogP2.47
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167886489) is 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CCN(C)c1cc(CNc2nc(C(=O)O)co2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NPQHEBAPMZUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3.C2HF3O2/c1-3-17(2)11-6-9(4-5-14-11)7-15-13-16-10(8-20-13)12(18)19;3-2(4,5)1(6)7/h4-6,8H,3,7H2,1-2H3,(H,15,16)(H,18,19);(H,6,7).
What are the key properties of 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 390.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[ethyl(methyl)amino]-4-pyridinyl]methylamino]-1,3-oxazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167886489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).