[5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate

C19H10F5N5O4 — CID 140852823

IUPAC[5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(On1c(=O)oc2ccc(Nc3ccnc(Nc4cc(F)cc(F)c4)n3)cc21)C(F)(F)F
InChIInChI=1S/C19H10F5N5O4/c20-9-5-10(21)7-12(6-9)27-17-25-4-3-15(28-17)26-11-1-2-14-13(8-11)29(18(31)32-14)33-16(30)19(22,23)24/h1-8H,(H2,25,26,27,28)
InChIKeyAZKGRFFCCJCFMM-UHFFFAOYSA-N
MW467.31 g/mol
LogP3.67
Rot. Bonds5

About [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate

[5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140852823) has the molecular formula C19H10F5N5O4 and a molecular weight of 467.31 g/mol. Its IUPAC name is [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID140852823
Molecular FormulaC19H10F5N5O4
Molecular Weight467.31 g/mol
Exact Mass467.07
IUPAC Name[5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(On1c(=O)oc2ccc(Nc3ccnc(Nc4cc(F)cc(F)c4)n3)cc21)C(F)(F)F
InChIInChI=1S/C19H10F5N5O4/c20-9-5-10(21)7-12(6-9)27-17-25-4-3-15(28-17)26-11-1-2-14-13(8-11)29(18(31)32-14)33-16(30)19(22,23)24/h1-8H,(H2,25,26,27,28)
InChIKeyAZKGRFFCCJCFMM-UHFFFAOYSA-N
XLogP3.67
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

[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-(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-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655414
[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-(3,5-difluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761660
[[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
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
5-[(2-anilinopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 152798051
4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 157385160
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate (CID 140852823) is [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate is O=C(On1c(=O)oc2ccc(Nc3ccnc(Nc4cc(F)cc(F)c4)n3)cc21)C(F)(F)F.
What is the InChIKey of [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is AZKGRFFCCJCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5N5O4/c20-9-5-10(21)7-12(6-9)27-17-25-4-3-15(28-17)26-11-1-2-14-13(8-11)29(18(31)32-14)33-16(30)19(22,23)24/h1-8H,(H2,25,26,27,28).
What are the key properties of [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
[5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 467.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140852823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).