6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one

C13H13N5OS — CID 68851568

IUPAC6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(Nc3ccnc(N)n3)cc2NC1=O
InChIInChI=1S/C13H13N5OS/c1-7-12(19)17-9-6-8(2-3-10(9)20-7)16-11-4-5-15-13(14)18-11/h2-7H,1H3,(H,17,19)(H3,14,15,16,18)
InChIKeyZVTXMRCVGJHOAO-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.24
Rot. Bonds2

About 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one

6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 68851568) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID68851568
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(Nc3ccnc(N)n3)cc2NC1=O
InChIInChI=1S/C13H13N5OS/c1-7-12(19)17-9-6-8(2-3-10(9)20-7)16-11-4-5-15-13(14)18-11/h2-7H,1H3,(H,17,19)(H3,14,15,16,18)
InChIKeyZVTXMRCVGJHOAO-UHFFFAOYSA-N
XLogP2.24
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one (CID 68851568) is 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(Nc3ccnc(N)n3)cc2NC1=O.
What is the InChIKey of 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is ZVTXMRCVGJHOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-7-12(19)17-9-6-8(2-3-10(9)20-7)16-11-4-5-15-13(14)18-11/h2-7H,1H3,(H,17,19)(H3,14,15,16,18).
What are the key properties of 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one?
6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 287.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 68851568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).