3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

C20H15F4N5O3 — CID 175757930

IUPAC3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(F)c4c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F4N5O3/c1-10-9-25-18(27-13-5-11(20(21,22)23)6-14(7-13)31-2)28-17(10)26-12-3-4-16-15(8-12)29(24)19(30)32-16/h3-9H,1-2H3,(H2,25,26,27,28)
InChIKeySWIUMELGVKQDGH-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.94
Rot. Bonds5

About 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (PubChem CID 175757930) has the molecular formula C20H15F4N5O3 and a molecular weight of 449.36 g/mol. Its IUPAC name is 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
PubChem CID175757930
Molecular FormulaC20H15F4N5O3
Molecular Weight449.36 g/mol
Exact Mass449.11
IUPAC Name3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(F)c4c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H15F4N5O3/c1-10-9-25-18(27-13-5-11(20(21,22)23)6-14(7-13)31-2)28-17(10)26-12-3-4-16-15(8-12)29(24)19(30)32-16/h3-9H,1-2H3,(H2,25,26,27,28)
InChIKeySWIUMELGVKQDGH-UHFFFAOYSA-N
XLogP4.94
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one 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-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one
CID 175757925
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852856
[[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl]oxy-hydroxyphosphanyl]formic acid
CID 70906085
2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylic acid;methyl 2,2,2-trifluoroacetate
CID 161170211
[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575109
[5-[[2-[3-(dimethylamino)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575108
4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 67277131
[5-[[5-chloro-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852851
[5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
CID 140880093
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
[5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
CID 140880092

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (CID 175757930) is 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(F)c4c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The InChIKey is SWIUMELGVKQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O3/c1-10-9-25-18(27-13-5-11(20(21,22)23)6-14(7-13)31-2)28-17(10)26-12-3-4-16-15(8-12)29(24)19(30)32-16/h3-9H,1-2H3,(H2,25,26,27,28).
What are the key properties of 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one has a molecular weight of 449.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 175757930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).