2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one

C29H22N4O2 — CID 134315622

IUPAC2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESO=C1C(c2ccc3ncccc3c2)=C(CO)NC2=C(c3ccccc3)C(c3ccccc3)=CNN12
InChIInChI=1S/C29H22N4O2/c34-18-25-27(22-13-14-24-21(16-22)12-7-15-30-24)29(35)33-28(32-25)26(20-10-5-2-6-11-20)23(17-31-33)19-8-3-1-4-9-19/h1-17,31-32,34H,18H2
InChIKeyDBJIWVKICIYHAN-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.30
Rot. Bonds4

About 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one

2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one (PubChem CID 134315622) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one
PubChem CID134315622
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC Name2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESO=C1C(c2ccc3ncccc3c2)=C(CO)NC2=C(c3ccccc3)C(c3ccccc3)=CNN12
InChIInChI=1S/C29H22N4O2/c34-18-25-27(22-13-14-24-21(16-22)12-7-15-30-24)29(35)33-28(32-25)26(20-10-5-2-6-11-20)23(17-31-33)19-8-3-1-4-9-19/h1-17,31-32,34H,18H2
InChIKeyDBJIWVKICIYHAN-UHFFFAOYSA-N
XLogP4.30
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one (CID 134315622) is 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one is O=C1C(c2ccc3ncccc3c2)=C(CO)NC2=C(c3ccccc3)C(c3ccccc3)=CNN12.
What is the InChIKey of 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one?
The InChIKey is DBJIWVKICIYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c34-18-25-27(22-13-14-24-21(16-22)12-7-15-30-24)29(35)33-28(32-25)26(20-10-5-2-6-11-20)23(17-31-33)19-8-3-1-4-9-19/h1-17,31-32,34H,18H2.
What are the key properties of 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one?
2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one has a molecular weight of 458.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-8,9-diphenyl-3-quinolin-6-yl-1,6-dihydropyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 134315622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).