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

C22H16F3N5O4 — CID 140575109

IUPAC[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
SMILESC=Cc1cccc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)c1
InChIInChI=1S/C22H16F3N5O4/c1-3-13-5-4-6-14(9-13)28-20-26-11-12(2)18(29-20)27-15-7-8-17-16(10-15)30(21(32)33-17)34-19(31)22(23,24)25/h3-11H,1H2,2H3,(H2,26,27,28,29)
InChIKeyUZRFTQHVHMGDTF-UHFFFAOYSA-N
MW471.40 g/mol
LogP4.34
Rot. Bonds6

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

[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140575109) has the molecular formula C22H16F3N5O4 and a molecular weight of 471.40 g/mol. Its IUPAC name is [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID140575109
Molecular FormulaC22H16F3N5O4
Molecular Weight471.40 g/mol
Exact Mass471.12
IUPAC Name[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
SMILESC=Cc1cccc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)c1
InChIInChI=1S/C22H16F3N5O4/c1-3-13-5-4-6-14(9-13)28-20-26-11-12(2)18(29-20)27-15-7-8-17-16(10-15)30(21(32)33-17)34-19(31)22(23,24)25/h3-11H,1H2,2H3,(H2,26,27,28,29)
InChIKeyUZRFTQHVHMGDTF-UHFFFAOYSA-N
XLogP4.34
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[[2-[3-(dimethylamino)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575108
[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-[[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-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852864
[5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852823
[[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
[5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
CID 140880093
[5-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852840
[5-[[2-[4-(difluoromethoxy)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
CID 140880092
3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757930
[3-methyl-5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-4-yl] 2,2,2-trifluoroacetate
CID 140852854
5-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-3-propyl-1,3-benzoxazol-2-one
CID 66659360

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate (CID 140575109) is [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate is C=Cc1cccc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)c1.
What is the InChIKey of [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is UZRFTQHVHMGDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O4/c1-3-13-5-4-6-14(9-13)28-20-26-11-12(2)18(29-20)27-15-7-8-17-16(10-15)30(21(32)33-17)34-19(31)22(23,24)25/h3-11H,1H2,2H3,(H2,26,27,28,29).
What are the key properties of [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
[5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 471.40 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(3-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140575109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).