3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione

C12H11N3O2S — CID 15222261

IUPAC3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESCc1ccc2c(c1)Sc1[nH]c(=O)n(C)c(=O)c1N2
InChIInChI=1S/C12H11N3O2S/c1-6-3-4-7-8(5-6)18-10-9(13-7)11(16)15(2)12(17)14-10/h3-5,13H,1-2H3,(H,14,17)
InChIKeyQKIXPSPUMWLWSK-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.59
Rot. Bonds

About 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione

3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione (PubChem CID 15222261) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione.

Molecular Properties

Compound Name3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione
PubChem CID15222261
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESCc1ccc2c(c1)Sc1[nH]c(=O)n(C)c(=O)c1N2
InChIInChI=1S/C12H11N3O2S/c1-6-3-4-7-8(5-6)18-10-9(13-7)11(16)15(2)12(17)14-10/h3-5,13H,1-2H3,(H,14,17)
InChIKeyQKIXPSPUMWLWSK-UHFFFAOYSA-N
XLogP1.59
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The IUPAC name of 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione (CID 15222261) is 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione.
What is the SMILES notation for 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The canonical SMILES for 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione is Cc1ccc2c(c1)Sc1[nH]c(=O)n(C)c(=O)c1N2.
What is the InChIKey of 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The InChIKey is QKIXPSPUMWLWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-6-3-4-7-8(5-6)18-10-9(13-7)11(16)15(2)12(17)14-10/h3-5,13H,1-2H3,(H,14,17).
What are the key properties of 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione has a molecular weight of 261.31 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1,5-dihydropyrimido[4,5-b][1,4]benzothiazine-2,4-dione is sourced from PubChem (CID 15222261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).