2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C17H21N5OS — CID 126929107

IUPAC2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1nccc(CN2CC(Cn3nc4c(cc3=O)CSCC4)C2)n1
InChIInChI=1S/C17H21N5OS/c1-12-18-4-2-15(19-12)10-21-7-13(8-21)9-22-17(23)6-14-11-24-5-3-16(14)20-22/h2,4,6,13H,3,5,7-11H2,1H3
InChIKeyPKJSEACLDUYSCM-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.26
Rot. Bonds4

About 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126929107) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126929107
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1nccc(CN2CC(Cn3nc4c(cc3=O)CSCC4)C2)n1
InChIInChI=1S/C17H21N5OS/c1-12-18-4-2-15(19-12)10-21-7-13(8-21)9-22-17(23)6-14-11-24-5-3-16(14)20-22/h2,4,6,13H,3,5,7-11H2,1H3
InChIKeyPKJSEACLDUYSCM-UHFFFAOYSA-N
XLogP1.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929144
2-[[1-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929126
2-[[1-(2-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929180
2-[[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929230
2-[[1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylmethyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929129
2-[[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929018
2-[[1-(pyrimidin-4-ylmethyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928295
2-[(1-cyclopentylazetidin-3-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929025
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928620
2-[[1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126924459
2-[[1-(3-cyclopropylpyrazin-2-yl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929186
4-[2-[3-[(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)methyl]azetidin-1-yl]ethyl]morpholin-3-one
CID 126929155

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126929107) is 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is Cc1nccc(CN2CC(Cn3nc4c(cc3=O)CSCC4)C2)n1.
What is the InChIKey of 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is PKJSEACLDUYSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12-18-4-2-15(19-12)10-21-7-13(8-21)9-22-17(23)6-14-11-24-5-3-16(14)20-22/h2,4,6,13H,3,5,7-11H2,1H3.
What are the key properties of 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 343.46 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpyrimidin-4-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126929107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).