5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one

C17H25N7OS — CID 72913791

IUPAC5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCCCCSc1nc(N)cc(N2CCN(c3cnn(C)c(=O)c3)CC2)n1
InChIInChI=1S/C17H25N7OS/c1-3-4-9-26-17-20-14(18)11-15(21-17)24-7-5-23(6-8-24)13-10-16(25)22(2)19-12-13/h10-12H,3-9H2,1-2H3,(H2,18,20,21)
InChIKeyVMFZTDSVRWJXBY-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.37
Rot. Bonds6

About 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one

5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 72913791) has the molecular formula C17H25N7OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID72913791
Molecular FormulaC17H25N7OS
Molecular Weight375.50 g/mol
Exact Mass375.18
IUPAC Name5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCCCCSc1nc(N)cc(N2CCN(c3cnn(C)c(=O)c3)CC2)n1
InChIInChI=1S/C17H25N7OS/c1-3-4-9-26-17-20-14(18)11-15(21-17)24-7-5-23(6-8-24)13-10-16(25)22(2)19-12-13/h10-12H,3-9H2,1-2H3,(H2,18,20,21)
InChIKeyVMFZTDSVRWJXBY-UHFFFAOYSA-N
XLogP1.37
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
CID 72881753
2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 72875699
2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 72916955
6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
CID 72908836
(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130079
2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
CID 72934449
2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
CID 171993106
(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 97187667
1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72928546
(4R)-4-[[(6-amino-2-butylsulfanylpyrimidin-4-yl)-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 97198180
2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171995056
6-(4-butylpiperazin-1-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 121440416

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one (CID 72913791) is 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one is CCCCSc1nc(N)cc(N2CCN(c3cnn(C)c(=O)c3)CC2)n1.
What is the InChIKey of 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is VMFZTDSVRWJXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7OS/c1-3-4-9-26-17-20-14(18)11-15(21-17)24-7-5-23(6-8-24)13-10-16(25)22(2)19-12-13/h10-12H,3-9H2,1-2H3,(H2,18,20,21).
What are the key properties of 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 375.50 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 72913791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).