2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one

C18H21N7OS — CID 154653601

IUPAC2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one
SMILESCSc1cnc(NCC(C)CNc2ccc(-n3ncccc3=O)cn2)nc1
InChIInChI=1S/C18H21N7OS/c1-13(9-21-18-22-11-15(27-2)12-23-18)8-19-16-6-5-14(10-20-16)25-17(26)4-3-7-24-25/h3-7,10-13H,8-9H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeySHKXWPLFHJBSFR-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.30
Rot. Bonds8

About 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one

2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one (PubChem CID 154653601) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one
PubChem CID154653601
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one
SMILESCSc1cnc(NCC(C)CNc2ccc(-n3ncccc3=O)cn2)nc1
InChIInChI=1S/C18H21N7OS/c1-13(9-21-18-22-11-15(27-2)12-23-18)8-19-16-6-5-14(10-20-16)25-17(26)4-3-7-24-25/h3-7,10-13H,8-9H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeySHKXWPLFHJBSFR-UHFFFAOYSA-N
XLogP2.30
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one?
The IUPAC name of 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one (CID 154653601) is 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one?
The canonical SMILES for 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one is CSc1cnc(NCC(C)CNc2ccc(-n3ncccc3=O)cn2)nc1.
What is the InChIKey of 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one?
The InChIKey is SHKXWPLFHJBSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-13(9-21-18-22-11-15(27-2)12-23-18)8-19-16-6-5-14(10-20-16)25-17(26)4-3-7-24-25/h3-7,10-13H,8-9H2,1-2H3,(H,19,20)(H,21,22,23).
What are the key properties of 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one?
2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one has a molecular weight of 383.48 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-3-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 154653601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).