4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one

C12H11N5OS — CID 137314002

IUPAC4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(Cc1ccc2nsnc2c1)c1cc(=O)[nH]cn1
InChIInChI=1S/C12H11N5OS/c1-17(11-5-12(18)14-7-13-11)6-8-2-3-9-10(4-8)16-19-15-9/h2-5,7H,6H2,1H3,(H,13,14,18)
InChIKeyZPKXBJKAHNQPTJ-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.41
Rot. Bonds3

About 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one

4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 137314002) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one
PubChem CID137314002
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(Cc1ccc2nsnc2c1)c1cc(=O)[nH]cn1
InChIInChI=1S/C12H11N5OS/c1-17(11-5-12(18)14-7-13-11)6-8-2-3-9-10(4-8)16-19-15-9/h2-5,7H,6H2,1H3,(H,13,14,18)
InChIKeyZPKXBJKAHNQPTJ-UHFFFAOYSA-N
XLogP1.41
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one (CID 137314002) is 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one is CN(Cc1ccc2nsnc2c1)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is ZPKXBJKAHNQPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-17(11-5-12(18)14-7-13-11)6-8-2-3-9-10(4-8)16-19-15-9/h2-5,7H,6H2,1H3,(H,13,14,18).
What are the key properties of 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one?
4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 273.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137314002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).