2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H18N4O2S — CID 133491828

IUPAC2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccccc1C1(CNc2nn3c(=O)ccnc3s2)CCC1
InChIInChI=1S/C17H18N4O2S/c1-23-13-6-3-2-5-12(13)17(8-4-9-17)11-19-15-20-21-14(22)7-10-18-16(21)24-15/h2-3,5-7,10H,4,8-9,11H2,1H3,(H,19,20)
InChIKeyJVLVMBUWBNJCKG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.69
Rot. Bonds5

About 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133491828) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133491828
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccccc1C1(CNc2nn3c(=O)ccnc3s2)CCC1
InChIInChI=1S/C17H18N4O2S/c1-23-13-6-3-2-5-12(13)17(8-4-9-17)11-19-15-20-21-14(22)7-10-18-16(21)24-15/h2-3,5-7,10H,4,8-9,11H2,1H3,(H,19,20)
InChIKeyJVLVMBUWBNJCKG-UHFFFAOYSA-N
XLogP2.69
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133491828) is 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccccc1C1(CNc2nn3c(=O)ccnc3s2)CCC1.
What is the InChIKey of 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JVLVMBUWBNJCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-23-13-6-3-2-5-12(13)17(8-4-9-17)11-19-15-20-21-14(22)7-10-18-16(21)24-15/h2-3,5-7,10H,4,8-9,11H2,1H3,(H,19,20).
What are the key properties of 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 342.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133491828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).