3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide

C20H18N6O2S — CID 66939295

IUPAC3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2cccc(C(N)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H18N6O2S/c1-11-9-22-20(24-13-4-2-3-12(7-13)18(21)28)26-19(11)23-14-5-6-16-15(8-14)25-17(27)10-29-16/h2-9H,10H2,1H3,(H2,21,28)(H,25,27)(H2,22,23,24,26)
InChIKeyODPZTQQGRDCLHV-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.42
Rot. Bonds5

About 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide

3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide (PubChem CID 66939295) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide
PubChem CID66939295
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILESCc1cnc(Nc2cccc(C(N)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C20H18N6O2S/c1-11-9-22-20(24-13-4-2-3-12(7-13)18(21)28)26-19(11)23-14-5-6-16-15(8-14)25-17(27)10-29-16/h2-9H,10H2,1H3,(H2,21,28)(H,25,27)(H2,22,23,24,26)
InChIKeyODPZTQQGRDCLHV-UHFFFAOYSA-N
XLogP3.42
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25126992
6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one
CID 59166637
3-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
CID 67093965
3-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]benzamide
CID 157018298
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-(prop-2-enoylamino)benzamide
CID 167886727
3,5-dimethyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 37015182
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 67965252
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
3-oxo-N-pyridin-3-yl-4H-1,4-benzothiazine-6-carboxamide
CID 26592395
4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide (CID 66939295) is 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide is Cc1cnc(Nc2cccc(C(N)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is ODPZTQQGRDCLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-11-9-22-20(24-13-4-2-3-12(7-13)18(21)28)26-19(11)23-14-5-6-16-15(8-14)25-17(27)10-29-16/h2-9H,10H2,1H3,(H2,21,28)(H,25,27)(H2,22,23,24,26).
What are the key properties of 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide?
3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 406.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 66939295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).