[5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate

C21H14F5N5O4 — CID 140852864

IUPAC[5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C)cc(Nc2ncc(F)c(Nc3cc(F)c4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)c1
InChIInChI=1S/C21H14F5N5O4/c1-9-3-10(2)5-11(4-9)29-19-27-8-14(23)17(30-19)28-12-6-13(22)16-15(7-12)31(20(33)34-16)35-18(32)21(24,25)26/h3-8H,1-2H3,(H2,27,28,29,30)
InChIKeyVMEMGFDNOACEAK-UHFFFAOYSA-N
MW495.36 g/mol
LogP4.28
Rot. Bonds5

About [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate

[5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140852864) has the molecular formula C21H14F5N5O4 and a molecular weight of 495.36 g/mol. Its IUPAC name is [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID140852864
Molecular FormulaC21H14F5N5O4
Molecular Weight495.36 g/mol
Exact Mass495.10
IUPAC Name[5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C)cc(Nc2ncc(F)c(Nc3cc(F)c4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)c1
InChIInChI=1S/C21H14F5N5O4/c1-9-3-10(2)5-11(4-9)29-19-27-8-14(23)17(30-19)28-12-6-13(22)16-15(7-12)31(20(33)34-16)35-18(32)21(24,25)26/h3-8H,1-2H3,(H2,27,28,29,30)
InChIKeyVMEMGFDNOACEAK-UHFFFAOYSA-N
XLogP4.28
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

[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-[[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-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
[5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852823
[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-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655409
[[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-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
CID 140852833
6-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67278368
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate is Cc1cc(C)cc(Nc2ncc(F)c(Nc3cc(F)c4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)c1.
What is the InChIKey of [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is VMEMGFDNOACEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O4/c1-9-3-10(2)5-11(4-9)29-19-27-8-14(23)17(30-19)28-12-6-13(22)16-15(7-12)31(20(33)34-16)35-18(32)21(24,25)26/h3-8H,1-2H3,(H2,27,28,29,30).
What are the key properties of [5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
[5-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 495.36 g/mol, XLogP of 4.28, 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-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140852864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).