2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride

C19H25ClN8O — CID 71268802

IUPAC2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
SMILESCN(C)c1nc(Nc2ccc(CN3CCNCC3)cc2)c2c(=O)[nH]ncc2n1.Cl
InChIInChI=1S/C19H24N8O.ClH/c1-26(2)19-23-15-11-21-25-18(28)16(15)17(24-19)22-14-5-3-13(4-6-14)12-27-9-7-20-8-10-27;/h3-6,11,20H,7-10,12H2,1-2H3,(H,25,28)(H,22,23,24);1H
InChIKeyLVNWJNWABXEXEP-UHFFFAOYSA-N
MW416.92 g/mol
LogP1.35
Rot. Bonds5

About 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride

2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride (PubChem CID 71268802) has the molecular formula C19H25ClN8O and a molecular weight of 416.92 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
PubChem CID71268802
Molecular FormulaC19H25ClN8O
Molecular Weight416.92 g/mol
Exact Mass416.18
IUPAC Name2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
SMILESCN(C)c1nc(Nc2ccc(CN3CCNCC3)cc2)c2c(=O)[nH]ncc2n1.Cl
InChIInChI=1S/C19H24N8O.ClH/c1-26(2)19-23-15-11-21-25-18(28)16(15)17(24-19)22-14-5-3-13(4-6-14)12-27-9-7-20-8-10-27;/h3-6,11,20H,7-10,12H2,1-2H3,(H,25,28)(H,22,23,24);1H
InChIKeyLVNWJNWABXEXEP-UHFFFAOYSA-N
XLogP1.35
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
CID 71268848
2-(2-methoxyphenyl)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
CID 71269379
[6-[5-oxo-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-2-yl]-6-azaspiro[2.5]octan-2-yl] hypochlorite
CID 135203614
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
4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268967
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-[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-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268807
2-amino-4-(butylamino)-6-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192924
4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268933
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(2-methoxyphenyl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947338

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The IUPAC name of 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride (CID 71268802) is 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The canonical SMILES for 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride is CN(C)c1nc(Nc2ccc(CN3CCNCC3)cc2)c2c(=O)[nH]ncc2n1.Cl.
What is the InChIKey of 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The InChIKey is LVNWJNWABXEXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O.ClH/c1-26(2)19-23-15-11-21-25-18(28)16(15)17(24-19)22-14-5-3-13(4-6-14)12-27-9-7-20-8-10-27;/h3-6,11,20H,7-10,12H2,1-2H3,(H,25,28)(H,22,23,24);1H.
What are the key properties of 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride has a molecular weight of 416.92 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride is sourced from PubChem (CID 71268802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).