7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C9H11N3O2S — CID 135403913

IUPAC7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)Cc1nn2c(=O)cc(O)nc2s1
InChIInChI=1S/C9H11N3O2S/c1-5(2)3-7-11-12-8(14)4-6(13)10-9(12)15-7/h4-5,13H,3H2,1-2H3
InChIKeyBNDDABFHBILUOP-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.06
Rot. Bonds2

About 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135403913) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135403913
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)Cc1nn2c(=O)cc(O)nc2s1
InChIInChI=1S/C9H11N3O2S/c1-5(2)3-7-11-12-8(14)4-6(13)10-9(12)15-7/h4-5,13H,3H2,1-2H3
InChIKeyBNDDABFHBILUOP-UHFFFAOYSA-N
XLogP1.06
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135403913) is 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)Cc1nn2c(=O)cc(O)nc2s1.
What is the InChIKey of 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BNDDABFHBILUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-5(2)3-7-11-12-8(14)4-6(13)10-9(12)15-7/h4-5,13H,3H2,1-2H3.
What are the key properties of 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 225.27 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135403913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).