6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one

C20H18FN5O4S — CID 59166637

IUPAC6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4)n2)cc(O)c1OC
InChIInChI=1S/C20H18FN5O4S/c1-29-15-7-11(6-14(27)18(15)30-2)24-20-22-8-12(21)19(26-20)23-10-3-4-16-13(5-10)25-17(28)9-31-16/h3-8,27H,9H2,1-2H3,(H,25,28)(H2,22,23,24,26)
InChIKeyDYZBSVUAZPBWLM-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.87
Rot. Bonds6

About 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one

6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one (PubChem CID 59166637) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one
PubChem CID59166637
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC Name6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4)n2)cc(O)c1OC
InChIInChI=1S/C20H18FN5O4S/c1-29-15-7-11(6-14(27)18(15)30-2)24-20-22-8-12(21)19(26-20)23-10-3-4-16-13(5-10)25-17(28)9-31-16/h3-8,27H,9H2,1-2H3,(H,25,28)(H2,22,23,24,26)
InChIKeyDYZBSVUAZPBWLM-UHFFFAOYSA-N
XLogP3.87
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one 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]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
CID 69176135
3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 66939295
6-[[2-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277727
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
CID 123665831
4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 176696628
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
[4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate
CID 174489111
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one (CID 59166637) is 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one is COc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4)n2)cc(O)c1OC.
What is the InChIKey of 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one?
The InChIKey is DYZBSVUAZPBWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-29-15-7-11(6-14(27)18(15)30-2)24-20-22-8-12(21)19(26-20)23-10-3-4-16-13(5-10)25-17(28)9-31-16/h3-8,27H,9H2,1-2H3,(H,25,28)(H2,22,23,24,26).
What are the key properties of 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one?
6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one has a molecular weight of 443.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 59166637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).