2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one

C20H27N7O2 — CID 169192938

IUPAC2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(OCCNC)cc3)c(=O)c12
InChIInChI=1S/C20H27N7O2/c1-3-4-9-23-18-17-16(25-20(21)26-18)12-24-27(19(17)28)13-14-5-7-15(8-6-14)29-11-10-22-2/h5-8,12,22H,3-4,9-11,13H2,1-2H3,(H3,21,23,25,26)
InChIKeyJVSJCKBQNGGCOV-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.63
Rot. Bonds10

About 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one

2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one (PubChem CID 169192938) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
PubChem CID169192938
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(OCCNC)cc3)c(=O)c12
InChIInChI=1S/C20H27N7O2/c1-3-4-9-23-18-17-16(25-20(21)26-18)12-24-27(19(17)28)13-14-5-7-15(8-6-14)29-11-10-22-2/h5-8,12,22H,3-4,9-11,13H2,1-2H3,(H3,21,23,25,26)
InChIKeyJVSJCKBQNGGCOV-UHFFFAOYSA-N
XLogP1.63
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(butylamino)-6-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one
CID 169192924
[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
CID 174109488
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
2-[4-[[5-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl]propan-2-ol
CID 146328531
2-amino-4-(butylamino)-6-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186115
2-amino-4-(butylamino)-7-phenyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916829
2-amino-4-(butylamino)-6-[[4-[[4-(4-diethoxyphosphorylbutyl)piperazin-1-yl]methyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186565
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
2-amino-4-(butylamino)-8-chloro-6-[[4-(hydroxymethyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 176639630
2-amino-4-(butylamino)-6-[(4-piperazin-1-ylsulfonylphenyl)methyl]pyrido[4,3-d]pyrimidin-5-one
CID 168916871
2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
CID 166695331
2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
CID 169192921

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one (CID 169192938) is 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one is CCCCNc1nc(N)nc2cnn(Cc3ccc(OCCNC)cc3)c(=O)c12.
What is the InChIKey of 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is JVSJCKBQNGGCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-3-4-9-23-18-17-16(25-20(21)26-18)12-24-27(19(17)28)13-14-5-7-15(8-6-14)29-11-10-22-2/h5-8,12,22H,3-4,9-11,13H2,1-2H3,(H3,21,23,25,26).
What are the key properties of 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one?
2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 397.48 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-6-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 169192938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).