2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide

C20H20ClFN6O4S — CID 68872282

IUPAC2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1Cl
InChIInChI=1S/C20H20ClFN6O4S/c1-28(2)18(29)11-32-17-8-5-13(9-15(17)21)25-19-16(22)10-24-20(27-19)26-12-3-6-14(7-4-12)33(23,30)31/h3-10H,11H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyDEODYXOEQQKAQB-UHFFFAOYSA-N
MW494.94 g/mol
LogP2.87
Rot. Bonds8

About 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide

2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide (PubChem CID 68872282) has the molecular formula C20H20ClFN6O4S and a molecular weight of 494.94 g/mol. Its IUPAC name is 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
PubChem CID68872282
Molecular FormulaC20H20ClFN6O4S
Molecular Weight494.94 g/mol
Exact Mass494.09
IUPAC Name2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1Cl
InChIInChI=1S/C20H20ClFN6O4S/c1-28(2)18(29)11-32-17-8-5-13(9-15(17)21)25-19-16(22)10-24-20(27-19)26-12-3-6-14(7-4-12)33(23,30)31/h3-10H,11H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyDEODYXOEQQKAQB-UHFFFAOYSA-N
XLogP2.87
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide (CID 68872282) is 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
The InChIKey is DEODYXOEQQKAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O4S/c1-28(2)18(29)11-32-17-8-5-13(9-15(17)21)25-19-16(22)10-24-20(27-19)26-12-3-6-14(7-4-12)33(23,30)31/h3-10H,11H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27).
What are the key properties of 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide?
2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide has a molecular weight of 494.94 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 68872282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).