3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one

C9H9ClN4OS — CID 80609358

IUPAC3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nnc(Cl)s2)c(C)n1
InChIInChI=1S/C9H9ClN4OS/c1-5-3-8(15)14(6(2)11-5)4-7-12-13-9(10)16-7/h3H,4H2,1-2H3
InChIKeyAOFYEPSWHIVGDJ-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.41
Rot. Bonds2

About 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one

3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 80609358) has the molecular formula C9H9ClN4OS and a molecular weight of 256.72 g/mol. Its IUPAC name is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID80609358
Molecular FormulaC9H9ClN4OS
Molecular Weight256.72 g/mol
Exact Mass256.02
IUPAC Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nnc(Cl)s2)c(C)n1
InChIInChI=1S/C9H9ClN4OS/c1-5-3-8(15)14(6(2)11-5)4-7-12-13-9(10)16-7/h3H,4H2,1-2H3
InChIKeyAOFYEPSWHIVGDJ-UHFFFAOYSA-N
XLogP1.41
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one (CID 80609358) is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2nnc(Cl)s2)c(C)n1.
What is the InChIKey of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is AOFYEPSWHIVGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS/c1-5-3-8(15)14(6(2)11-5)4-7-12-13-9(10)16-7/h3H,4H2,1-2H3.
What are the key properties of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one?
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 256.72 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 80609358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).