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

C21H20F6N6O5 — CID 155830316

IUPAC6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCC2CN(c3ncccn3)Cc3cncn3C2)nc1
InChIInChI=1S/C17H18N6O.2C2HF3O2/c1-2-5-19-16(4-1)24-12-14-9-22(17-20-6-3-7-21-17)11-15-8-18-13-23(15)10-14;2*3-2(4,5)1(6)7/h1-8,13-14H,9-12H2;2*(H,6,7)
InChIKeyBAUXDNPQILYZKM-UHFFFAOYSA-N
MW550.42 g/mol
LogP3.05
Rot. Bonds4

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

6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830316) has the molecular formula C21H20F6N6O5 and a molecular weight of 550.42 g/mol. Its IUPAC name is 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830316
Molecular FormulaC21H20F6N6O5
Molecular Weight550.42 g/mol
Exact Mass550.14
IUPAC Name6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCC2CN(c3ncccn3)Cc3cncn3C2)nc1
InChIInChI=1S/C17H18N6O.2C2HF3O2/c1-2-5-19-16(4-1)24-12-14-9-22(17-20-6-3-7-21-17)11-15-8-18-13-23(15)10-14;2*3-2(4,5)1(6)7/h1-8,13-14H,9-12H2;2*(H,6,7)
InChIKeyBAUXDNPQILYZKM-UHFFFAOYSA-N
XLogP3.05
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155830316) is 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCC2CN(c3ncccn3)Cc3cncn3C2)nc1.
What is the InChIKey of 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BAUXDNPQILYZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O.2C2HF3O2/c1-2-5-19-16(4-1)24-12-14-9-22(17-20-6-3-7-21-17)11-15-8-18-13-23(15)10-14;2*3-2(4,5)1(6)7/h1-8,13-14H,9-12H2;2*(H,6,7).
What are the key properties of 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-2-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).