5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C21H21FN6O4S — CID 25063226

IUPAC5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C21H21FN6O4S/c1-3-28-16-8-13(6-7-17(16)32-11-19(28)29)25-20-15(22)10-24-21(27-20)26-14-5-4-12(2)18(9-14)33(23,30)31/h4-10H,3,11H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyTVZXPKMADUZNSB-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.80
Rot. Bonds6

About 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 25063226) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID25063226
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C21H21FN6O4S/c1-3-28-16-8-13(6-7-17(16)32-11-19(28)29)25-20-15(22)10-24-21(27-20)26-14-5-4-12(2)18(9-14)33(23,30)31/h4-10H,3,11H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyTVZXPKMADUZNSB-UHFFFAOYSA-N
XLogP2.80
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 25063226) is 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is CCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3F)cc21.
What is the InChIKey of 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is TVZXPKMADUZNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c1-3-28-16-8-13(6-7-17(16)32-11-19(28)29)25-20-15(22)10-24-21(27-20)26-14-5-4-12(2)18(9-14)33(23,30)31/h4-10H,3,11H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27).
What are the key properties of 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 472.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25063226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).