2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

C23H28N6O4 — CID 135220398

IUPAC2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESO=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(OCC4COCCO4)cc3)c12
InChIInChI=1S/C23H28N6O4/c30-22-20-19(13-24-28-22)26-23(29-9-3-1-2-4-10-29)27-21(20)25-16-5-7-17(8-6-16)33-15-18-14-31-11-12-32-18/h5-8,13,18H,1-4,9-12,14-15H2,(H,28,30)(H,25,26,27)
InChIKeyZNWPRPQMNWMKPI-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.63
Rot. Bonds6

About 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 135220398) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID135220398
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESO=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(OCC4COCCO4)cc3)c12
InChIInChI=1S/C23H28N6O4/c30-22-20-19(13-24-28-22)26-23(29-9-3-1-2-4-10-29)27-21(20)25-16-5-7-17(8-6-16)33-15-18-14-31-11-12-32-18/h5-8,13,18H,1-4,9-12,14-15H2,(H,28,30)(H,25,26,27)
InChIKeyZNWPRPQMNWMKPI-UHFFFAOYSA-N
XLogP2.63
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268807
4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268967
2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269180
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947387
4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
CID 71268848
2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269326
4-[4-(4-ethylpiperazin-1-yl)anilino]-2-morpholin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269177
2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269082
2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile
CID 71269075
2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
CID 71269050
2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 137425978
N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide
CID 135220528

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 135220398) is 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is O=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(OCC4COCCO4)cc3)c12.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is ZNWPRPQMNWMKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c30-22-20-19(13-24-28-22)26-23(29-9-3-1-2-4-10-29)27-21(20)25-16-5-7-17(8-6-16)33-15-18-14-31-11-12-32-18/h5-8,13,18H,1-4,9-12,14-15H2,(H,28,30)(H,25,26,27).
What are the key properties of 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 452.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 135220398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).