2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid

C19H20F3N7O3 — CID 118743354

IUPAC2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2Cc3nccn3CC(Cn3ncccc3=O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N7O.C2HF3O2/c1-13-7-19-17(20-8-13)23-10-14(9-22-6-5-18-15(22)12-23)11-24-16(25)3-2-4-21-24;3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3;(H,6,7)
InChIKeyAVSXPNVTDYGSSA-UHFFFAOYSA-N
MW451.41 g/mol
LogP1.51
Rot. Bonds3

About 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid

2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743354) has the molecular formula C19H20F3N7O3 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743354
Molecular FormulaC19H20F3N7O3
Molecular Weight451.41 g/mol
Exact Mass451.16
IUPAC Name2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2Cc3nccn3CC(Cn3ncccc3=O)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N7O.C2HF3O2/c1-13-7-19-17(20-8-13)23-10-14(9-22-6-5-18-15(22)12-23)11-24-16(25)3-2-4-21-24;3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3;(H,6,7)
InChIKeyAVSXPNVTDYGSSA-UHFFFAOYSA-N
XLogP1.51
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid (CID 118743354) is 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid is Cc1cnc(N2Cc3nccn3CC(Cn3ncccc3=O)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is AVSXPNVTDYGSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O.C2HF3O2/c1-13-7-19-17(20-8-13)23-10-14(9-22-6-5-18-15(22)12-23)11-24-16(25)3-2-4-21-24;3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3;(H,6,7).
What are the key properties of 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid?
2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 451.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).