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

C20H17ClFN5O4S — CID 130378472

IUPAC6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)S4(=O)=O)n2)cc1Cl
InChIInChI=1S/C20H17ClFN5O4S/c1-10-19(28)26-15-8-12(4-6-17(15)32(10,29)30)24-18-14(22)9-23-20(27-18)25-11-3-5-16(31-2)13(21)7-11/h3-10H,1-2H3,(H,26,28)(H2,23,24,25,27)
InChIKeyXRLYQPSXWAJOTI-UHFFFAOYSA-N
MW477.91 g/mol
LogP3.88
Rot. Bonds5

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

6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 130378472) has the molecular formula C20H17ClFN5O4S and a molecular weight of 477.91 g/mol. Its IUPAC name is 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID130378472
Molecular FormulaC20H17ClFN5O4S
Molecular Weight477.91 g/mol
Exact Mass477.07
IUPAC Name6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)S4(=O)=O)n2)cc1Cl
InChIInChI=1S/C20H17ClFN5O4S/c1-10-19(28)26-15-8-12(4-6-17(15)32(10,29)30)24-18-14(22)9-23-20(27-18)25-11-3-5-16(31-2)13(21)7-11/h3-10H,1-2H3,(H,26,28)(H2,23,24,25,27)
InChIKeyXRLYQPSXWAJOTI-UHFFFAOYSA-N
XLogP3.88
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-methyl-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-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 130378472) is 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-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-methyl-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-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is COc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)S4(=O)=O)n2)cc1Cl.
What is the InChIKey of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is XRLYQPSXWAJOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O4S/c1-10-19(28)26-15-8-12(4-6-17(15)32(10,29)30)24-18-14(22)9-23-20(27-18)25-11-3-5-16(31-2)13(21)7-11/h3-10H,1-2H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 477.91 g/mol, XLogP of 3.88, 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-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 130378472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).