7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H20N4O2S — CID 51105615

IUPAC7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(O)CN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-3-15(22)11-20(14-7-5-4-6-8-14)10-13-9-16(23)21-17(18-13)24-12(2)19-21/h4-9,15,22H,3,10-11H2,1-2H3
InChIKeyHNQYKGVJHRLJDS-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.24
Rot. Bonds6

About 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51105615) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51105615
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCC(O)CN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1
InChIInChI=1S/C17H20N4O2S/c1-3-15(22)11-20(14-7-5-4-6-8-14)10-13-9-16(23)21-17(18-13)24-12(2)19-21/h4-9,15,22H,3,10-11H2,1-2H3
InChIKeyHNQYKGVJHRLJDS-UHFFFAOYSA-N
XLogP2.24
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51105615) is 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCC(O)CN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1.
What is the InChIKey of 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HNQYKGVJHRLJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-3-15(22)11-20(14-7-5-4-6-8-14)10-13-9-16(23)21-17(18-13)24-12(2)19-21/h4-9,15,22H,3,10-11H2,1-2H3.
What are the key properties of 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 344.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[N-(2-hydroxybutyl)anilino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51105615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).