2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one

C14H18N6OS — CID 171993106

IUPAC2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
SMILESCSc1nccc(N2CCN(c3cnn(C)c(=O)c3)CC2)n1
InChIInChI=1S/C14H18N6OS/c1-18-13(21)9-11(10-16-18)19-5-7-20(8-6-19)12-3-4-15-14(17-12)22-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyOAWIRKCCQSXGTA-UHFFFAOYSA-N
MW318.41 g/mol
LogP0.62
Rot. Bonds3

About 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one

2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one (PubChem CID 171993106) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
PubChem CID171993106
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
SMILESCSc1nccc(N2CCN(c3cnn(C)c(=O)c3)CC2)n1
InChIInChI=1S/C14H18N6OS/c1-18-13(21)9-11(10-16-18)19-5-7-20(8-6-19)12-3-4-15-14(17-12)22-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyOAWIRKCCQSXGTA-UHFFFAOYSA-N
XLogP0.62
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one (CID 171993106) is 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one is CSc1nccc(N2CCN(c3cnn(C)c(=O)c3)CC2)n1.
What is the InChIKey of 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is OAWIRKCCQSXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-18-13(21)9-11(10-16-18)19-5-7-20(8-6-19)12-3-4-15-14(17-12)22-2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 318.41 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 171993106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).