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

C20H19FN6O4S — CID 67047010

IUPAC3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCN1C(=O)COc2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C20H19FN6O4S/c1-2-27-16-9-13(6-7-17(16)31-11-18(27)28)24-19-15(21)10-23-20(26-19)25-12-4-3-5-14(8-12)32(22,29)30/h3-10H,2,11H2,1H3,(H2,22,29,30)(H2,23,24,25,26)
InChIKeyNYLWNBIKPZNAHS-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.50
Rot. Bonds6

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

3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67047010) has the molecular formula C20H19FN6O4S and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67047010
Molecular FormulaC20H19FN6O4S
Molecular Weight458.48 g/mol
Exact Mass458.12
IUPAC Name3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCN1C(=O)COc2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C20H19FN6O4S/c1-2-27-16-9-13(6-7-17(16)31-11-18(27)28)24-19-15(21)10-23-20(26-19)25-12-4-3-5-14(8-12)32(22,29)30/h3-10H,2,11H2,1H3,(H2,22,29,30)(H2,23,24,25,26)
InChIKeyNYLWNBIKPZNAHS-UHFFFAOYSA-N
XLogP2.50
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 175722161
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047221
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69246912
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one
CID 90687358
3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 141168330
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 67047010) is 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is CCN1C(=O)COc2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc21.
What is the InChIKey of 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NYLWNBIKPZNAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O4S/c1-2-27-16-9-13(6-7-17(16)31-11-18(27)28)24-19-15(21)10-23-20(26-19)25-12-4-3-5-14(8-12)32(22,29)30/h3-10H,2,11H2,1H3,(H2,22,29,30)(H2,23,24,25,26).
What are the key properties of 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 458.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67047010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).