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

C17H19N7O — CID 118743355

IUPAC2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
SMILESCc1cnc(N2Cc3nccn3CC(Cn3ncccc3=O)C2)nc1
InChIInChI=1S/C17H19N7O/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/h2-8,14H,9-12H2,1H3
InChIKeyMDTOJPHGNNTNJT-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.87
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-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one (PubChem CID 118743355) has the molecular formula C17H19N7O and a molecular weight of 337.39 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.

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
PubChem CID118743355
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
SMILESCc1cnc(N2Cc3nccn3CC(Cn3ncccc3=O)C2)nc1
InChIInChI=1S/C17H19N7O/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/h2-8,14H,9-12H2,1H3
InChIKeyMDTOJPHGNNTNJT-UHFFFAOYSA-N
XLogP0.87
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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?
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 (CID 118743355) is 2-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one.
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?
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 is Cc1cnc(N2Cc3nccn3CC(Cn3ncccc3=O)C2)nc1.
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?
The InChIKey is MDTOJPHGNNTNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/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/h2-8,14H,9-12H2,1H3.
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-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one has a molecular weight of 337.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 118743355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).