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

C13H12N4OS — CID 18147077

IUPAC2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCc3ccccc3)sc2n1
InChIInChI=1S/C13H12N4OS/c1-9-7-11(18)17-13(15-9)19-12(16-17)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,16)
InChIKeyAVRMUZJHRYIWEE-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.07
Rot. Bonds3

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

2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18147077) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18147077
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCc3ccccc3)sc2n1
InChIInChI=1S/C13H12N4OS/c1-9-7-11(18)17-13(15-9)19-12(16-17)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,16)
InChIKeyAVRMUZJHRYIWEE-UHFFFAOYSA-N
XLogP2.07
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18147077) is 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(NCc3ccccc3)sc2n1.
What is the InChIKey of 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AVRMUZJHRYIWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-9-7-11(18)17-13(15-9)19-12(16-17)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,16).
What are the key properties of 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 272.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18147077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).