6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C21H19ClFN5O4S — CID 130378460

IUPAC6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)S4(=O)=O)n2)cc1Cl
InChIInChI=1S/C21H19ClFN5O4S/c1-21(2)19(29)27-15-9-12(5-7-17(15)33(21,30)31)25-18-14(23)10-24-20(28-18)26-11-4-6-16(32-3)13(22)8-11/h4-10H,1-3H3,(H,27,29)(H2,24,25,26,28)
InChIKeyFQQOLJKAWBZYHZ-UHFFFAOYSA-N
MW491.93 g/mol
LogP4.27
Rot. Bonds5

About 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 130378460) has the molecular formula C21H19ClFN5O4S and a molecular weight of 491.93 g/mol. Its IUPAC name is 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID130378460
Molecular FormulaC21H19ClFN5O4S
Molecular Weight491.93 g/mol
Exact Mass491.08
IUPAC Name6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)S4(=O)=O)n2)cc1Cl
InChIInChI=1S/C21H19ClFN5O4S/c1-21(2)19(29)27-15-9-12(5-7-17(15)33(21,30)31)25-18-14(23)10-24-20(28-18)26-11-4-6-16(32-3)13(22)8-11/h4-10H,1-3H3,(H,27,29)(H2,24,25,26,28)
InChIKeyFQQOLJKAWBZYHZ-UHFFFAOYSA-N
XLogP4.27
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 130378460) is 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is COc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)S4(=O)=O)n2)cc1Cl.
What is the InChIKey of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is FQQOLJKAWBZYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O4S/c1-21(2)19(29)27-15-9-12(5-7-17(15)33(21,30)31)25-18-14(23)10-24-20(28-18)26-11-4-6-16(32-3)13(22)8-11/h4-10H,1-3H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 491.93 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 130378460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).