2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one

C14H12N4OS — CID 701680

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one
SMILESCc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1
InChIInChI=1S/C14H12N4OS/c1-8-7-9(2)16-13(15-8)18-14-17-12(19)10-5-3-4-6-11(10)20-14/h3-7H,1-2H3,(H,15,16,17,18,19)
InChIKeyZRTNXVKCKMCNAU-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.81
Rot. Bonds2

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

2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one (PubChem CID 701680) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one
PubChem CID701680
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one
SMILESCc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1
InChIInChI=1S/C14H12N4OS/c1-8-7-9(2)16-13(15-8)18-14-17-12(19)10-5-3-4-6-11(10)20-14/h3-7H,1-2H3,(H,15,16,17,18,19)
InChIKeyZRTNXVKCKMCNAU-UHFFFAOYSA-N
XLogP2.81
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino]thioxomethyl]-
CID 797908
N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
CID 2392581
n-(2,6-Dimethylpyrimidin-4-yl)benzamide
CID 229515
N-{[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl}benzamide
CID 934537
Benzamide derivative, 13e
CID 44263460
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
N-[[(6-methyl-4-pyrimidinyl)thio]methyl]benzamide
CID 871711
3-[(4,6-Dimethylpyrimidin-2-yl)thio]-1-phenylprop-2-en-1-one
CID 5713202
N-[(E)-1-cyclohexylethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 9688211
Ethanone, 2-[(2,6-dimethyl-4-pyrimidinyl)thio]-1-phenyl-
CID 665089
2-[(4,6-dimethylpyrimidin-2-yl)amino]quinazolin-4(3H)-one
CID 135447236
N-[(4,6-dimethylpyrimidin-2-ylthio)methyl](4-fluorophenyl)carboxamide
CID 664776

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one (CID 701680) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one is Cc1cc(C)nc(Nc2nc(=O)c3ccccc3s2)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one?
The InChIKey is ZRTNXVKCKMCNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-8-7-9(2)16-13(15-8)18-14-17-12(19)10-5-3-4-6-11(10)20-14/h3-7H,1-2H3,(H,15,16,17,18,19).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one has a molecular weight of 284.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one is sourced from PubChem (CID 701680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).