3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

C18H16F3N5O4 — CID 118742548

IUPAC3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OCc2noc3c2CN(c2ncccn2)CC3)nc1
InChIInChI=1S/C16H15N5O2.C2HF3O2/c1-2-6-17-15(4-1)22-11-13-12-10-21(9-5-14(12)23-20-13)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h1-4,6-8H,5,9-11H2;(H,6,7)
InChIKeyXPJXUMFDNBLBAR-UHFFFAOYSA-N
MW423.35 g/mol
LogP2.63
Rot. Bonds4

About 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118742548) has the molecular formula C18H16F3N5O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118742548
Molecular FormulaC18H16F3N5O4
Molecular Weight423.35 g/mol
Exact Mass423.12
IUPAC Name3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OCc2noc3c2CN(c2ncccn2)CC3)nc1
InChIInChI=1S/C16H15N5O2.C2HF3O2/c1-2-6-17-15(4-1)22-11-13-12-10-21(9-5-14(12)23-20-13)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h1-4,6-8H,5,9-11H2;(H,6,7)
InChIKeyXPJXUMFDNBLBAR-UHFFFAOYSA-N
XLogP2.63
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 118742548) is 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(OCc2noc3c2CN(c2ncccn2)CC3)nc1.
What is the InChIKey of 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is XPJXUMFDNBLBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.C2HF3O2/c1-2-6-17-15(4-1)22-11-13-12-10-21(9-5-14(12)23-20-13)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h1-4,6-8H,5,9-11H2;(H,6,7).
What are the key properties of 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 423.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).