6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one

C13H12N4OS — CID 96668447

IUPAC6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one
SMILESCc1ncnc(-c2ccc3c(c2)NC(=O)CS3)c1N
InChIInChI=1S/C13H12N4OS/c1-7-12(14)13(16-6-15-7)8-2-3-10-9(4-8)17-11(18)5-19-10/h2-4,6H,5,14H2,1H3,(H,17,18)
InChIKeyYEWXONZNOIFVLR-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.08
Rot. Bonds1

About 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one

6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 96668447) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one
PubChem CID96668447
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one
SMILESCc1ncnc(-c2ccc3c(c2)NC(=O)CS3)c1N
InChIInChI=1S/C13H12N4OS/c1-7-12(14)13(16-6-15-7)8-2-3-10-9(4-8)17-11(18)5-19-10/h2-4,6H,5,14H2,1H3,(H,17,18)
InChIKeyYEWXONZNOIFVLR-UHFFFAOYSA-N
XLogP2.08
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5-amino-1,3-thiazol-4-yl)-4H-1,4-benzothiazin-3-one
CID 82486044
6-(5-amino-6-methylpyrimidin-4-yl)-3,4-dihydro-1H-quinolin-2-one
CID 82481969
5-(5-amino-6-methylpyrimidin-4-yl)-3,3-dimethyl-1H-indol-2-one
CID 82487599
6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one
CID 116856790
6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one
CID 84605862
6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116939513
6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665
6-(2-aminoethoxy)-4H-1,4-benzothiazin-3-one
CID 82494635
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-[amino(hydrazinyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116947486
6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one (CID 96668447) is 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one is Cc1ncnc(-c2ccc3c(c2)NC(=O)CS3)c1N.
What is the InChIKey of 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is YEWXONZNOIFVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-7-12(14)13(16-6-15-7)8-2-3-10-9(4-8)17-11(18)5-19-10/h2-4,6H,5,14H2,1H3,(H,17,18).
What are the key properties of 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one?
6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 272.33 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 96668447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).