2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

C20H25N7O2 — CID 129196906

IUPAC2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESNCCC1CCN(c2nc(Nc3ccc(CO)cc3)c3c(=O)[nH]ncc3n2)CC1
InChIInChI=1S/C20H25N7O2/c21-8-5-13-6-9-27(10-7-13)20-24-16-11-22-26-19(29)17(16)18(25-20)23-15-3-1-14(12-28)2-4-15/h1-4,11,13,28H,5-10,12,21H2,(H,26,29)(H,23,24,25)
InChIKeyVZLTYZILFKAWEE-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.51
Rot. Bonds6

About 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 129196906) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID129196906
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESNCCC1CCN(c2nc(Nc3ccc(CO)cc3)c3c(=O)[nH]ncc3n2)CC1
InChIInChI=1S/C20H25N7O2/c21-8-5-13-6-9-27(10-7-13)20-24-16-11-22-26-19(29)17(16)18(25-20)23-15-3-1-14(12-28)2-4-15/h1-4,11,13,28H,5-10,12,21H2,(H,26,29)(H,23,24,25)
InChIKeyVZLTYZILFKAWEE-UHFFFAOYSA-N
XLogP1.51
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 137425978
2-[4-(aminomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71275925
2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269198
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
2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269141
4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 123547692
2-[1-[[4-[[2-(4-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
CID 135220516
2-[1-[4-[4-(diethylamino)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 142449586
2-[1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
CID 123936855
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-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
CID 135220534
2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 123797076

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 129196906) is 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is NCCC1CCN(c2nc(Nc3ccc(CO)cc3)c3c(=O)[nH]ncc3n2)CC1.
What is the InChIKey of 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is VZLTYZILFKAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c21-8-5-13-6-9-27(10-7-13)20-24-16-11-22-26-19(29)17(16)18(25-20)23-15-3-1-14(12-28)2-4-15/h1-4,11,13,28H,5-10,12,21H2,(H,26,29)(H,23,24,25).
What are the key properties of 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 395.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 129196906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).