5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C21H20F2N6O4S — CID 25060089

IUPAC5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)N(C)C(=O)C(F)(F)O4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H20F2N6O4S/c1-11-4-5-14(9-17(11)34(24,31)32)27-20-25-10-12(2)18(28-20)26-13-6-7-16-15(8-13)29(3)19(30)21(22,23)33-16/h4-10H,1-3H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyAQUWHCJQAWLOKI-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.18
Rot. Bonds5

About 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 25060089) has the molecular formula C21H20F2N6O4S and a molecular weight of 490.49 g/mol. Its IUPAC name is 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID25060089
Molecular FormulaC21H20F2N6O4S
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC Name5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)N(C)C(=O)C(F)(F)O4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H20F2N6O4S/c1-11-4-5-14(9-17(11)34(24,31)32)27-20-25-10-12(2)18(28-20)26-13-6-7-16-15(8-13)29(3)19(30)21(22,23)33-16/h4-10H,1-3H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyAQUWHCJQAWLOKI-UHFFFAOYSA-N
XLogP3.18
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 25060089) is 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)N(C)C(=O)C(F)(F)O4)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is AQUWHCJQAWLOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O4S/c1-11-4-5-14(9-17(11)34(24,31)32)27-20-25-10-12(2)18(28-20)26-13-6-7-16-15(8-13)29(3)19(30)21(22,23)33-16/h4-10H,1-3H3,(H2,24,31,32)(H2,25,26,27,28).
What are the key properties of 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 490.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,2-difluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25060089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).