2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one

C22H20N6O2S — CID 112814496

IUPAC2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one
SMILESO=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C22H20N6O2S/c29-19-7-6-18(25-28(19)14-16-4-2-1-3-5-16)22(30)27-11-9-26(10-12-27)20-17-8-13-31-21(17)24-15-23-20/h1-8,13,15H,9-12,14H2
InChIKeyAESKDWQMUWHTHE-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.26
Rot. Bonds4

About 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one

2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one (PubChem CID 112814496) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one
PubChem CID112814496
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one
SMILESO=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C22H20N6O2S/c29-19-7-6-18(25-28(19)14-16-4-2-1-3-5-16)22(30)27-11-9-26(10-12-27)20-17-8-13-31-21(17)24-15-23-20/h1-8,13,15H,9-12,14H2
InChIKeyAESKDWQMUWHTHE-UHFFFAOYSA-N
XLogP2.26
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585
1-[(2-chlorophenyl)methyl]-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridin-2-one
CID 112813442
2-benzyl-6-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]pyridazin-3-one
CID 112763043
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119842616
[2-[(4-chlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813345
2-benzyl-6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]pyridazin-3-one
CID 134021721
2-benzyl-6-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]pyridazin-3-one
CID 9415255
2-(2-chlorophenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814510
2-benzyl-6-(piperazine-1-carbonyl)pyridazin-3-one;hydrochloride
CID 119403547
4-(4-benzylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 9109711

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one?
The IUPAC name of 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one (CID 112814496) is 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one.
What is the SMILES notation for 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one?
The canonical SMILES for 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one is O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one?
The InChIKey is AESKDWQMUWHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c29-19-7-6-18(25-28(19)14-16-4-2-1-3-5-16)22(30)27-11-9-26(10-12-27)20-17-8-13-31-21(17)24-15-23-20/h1-8,13,15H,9-12,14H2.
What are the key properties of 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one?
2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one has a molecular weight of 432.51 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one is sourced from PubChem (CID 112814496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).