6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C19H19F3N6O3 — CID 118743316

IUPAC6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2Cc3nccn3CC(COc3cccnc3)C2)nc1
InChIInChI=1S/C17H18N6O.C2HF3O2/c1-3-15(9-18-4-1)24-13-14-10-22-8-7-19-16(22)12-23(11-14)17-20-5-2-6-21-17;3-2(4,5)1(6)7/h1-9,14H,10-13H2;(H,6,7)
InChIKeyWLZWEWDNWDXQAI-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.42
Rot. Bonds4

About 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743316) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743316
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2Cc3nccn3CC(COc3cccnc3)C2)nc1
InChIInChI=1S/C17H18N6O.C2HF3O2/c1-3-15(9-18-4-1)24-13-14-10-22-8-7-19-16(22)12-23(11-14)17-20-5-2-6-21-17;3-2(4,5)1(6)7/h1-9,14H,10-13H2;(H,6,7)
InChIKeyWLZWEWDNWDXQAI-UHFFFAOYSA-N
XLogP2.42
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743316) is 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2Cc3nccn3CC(COc3cccnc3)C2)nc1.
What is the InChIKey of 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is WLZWEWDNWDXQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O.C2HF3O2/c1-3-15(9-18-4-1)24-13-14-10-22-8-7-19-16(22)12-23(11-14)17-20-5-2-6-21-17;3-2(4,5)1(6)7/h1-9,14H,10-13H2;(H,6,7).
What are the key properties of 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).