2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C18H23N5OS — CID 126925353

IUPAC2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1cc(C)nc(N2CCCC2Cn2nc3c(cc2=O)CSCC3)n1
InChIInChI=1S/C18H23N5OS/c1-12-8-13(2)20-18(19-12)22-6-3-4-15(22)10-23-17(24)9-14-11-25-7-5-16(14)21-23/h8-9,15H,3-7,10-11H2,1-2H3
InChIKeyKRLVXQKEDMCPOG-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.11
Rot. Bonds3

About 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925353) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126925353
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1cc(C)nc(N2CCCC2Cn2nc3c(cc2=O)CSCC3)n1
InChIInChI=1S/C18H23N5OS/c1-12-8-13(2)20-18(19-12)22-6-3-4-15(22)10-23-17(24)9-14-11-25-7-5-16(14)21-23/h8-9,15H,3-7,10-11H2,1-2H3
InChIKeyKRLVXQKEDMCPOG-UHFFFAOYSA-N
XLogP2.11
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925365
2-[[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925593
2-[(1-methylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925583
2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925591
2-[[1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925558
2-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925367
2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925599
2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925541
2-[(1-cyclopentylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925370
2-[[1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925412
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925393
2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925562

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925353) is 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is Cc1cc(C)nc(N2CCCC2Cn2nc3c(cc2=O)CSCC3)n1.
What is the InChIKey of 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is KRLVXQKEDMCPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-12-8-13(2)20-18(19-12)22-6-3-4-15(22)10-23-17(24)9-14-11-25-7-5-16(14)21-23/h8-9,15H,3-7,10-11H2,1-2H3.
What are the key properties of 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 357.48 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).