2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H9BrN4OS — CID 51362259

IUPAC2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sc(Nc3ccccc3)nn2c(=O)c1Br
InChIInChI=1S/C12H9BrN4OS/c1-7-9(13)10(18)17-12(14-7)19-11(16-17)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
InChIKeyPSLFMPIVMSCDFF-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.97
Rot. Bonds2

About 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51362259) has the molecular formula C12H9BrN4OS and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51362259
Molecular FormulaC12H9BrN4OS
Molecular Weight337.20 g/mol
Exact Mass335.97
IUPAC Name2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sc(Nc3ccccc3)nn2c(=O)c1Br
InChIInChI=1S/C12H9BrN4OS/c1-7-9(13)10(18)17-12(14-7)19-11(16-17)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
InChIKeyPSLFMPIVMSCDFF-UHFFFAOYSA-N
XLogP2.97
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51362259) is 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nc2sc(Nc3ccccc3)nn2c(=O)c1Br.
What is the InChIKey of 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PSLFMPIVMSCDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4OS/c1-7-9(13)10(18)17-12(14-7)19-11(16-17)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16).
What are the key properties of 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 337.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51362259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).