5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C23H21F4N5O5 — CID 56652674

IUPAC5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN5O3.C2HF3O2/c1-4-12-5-7-14(17(22)18(12)29-3)25-20-23-10-11(2)19(27-20)24-13-6-8-16-15(9-13)26-21(28)30-16;3-2(4,5)1(6)7/h5-10H,4H2,1-3H3,(H,26,28)(H2,23,24,25,27);(H,6,7)
InChIKeyZWTTWPXVYXPGTD-UHFFFAOYSA-N
MW523.44 g/mol
LogP5.05
Rot. Bonds6

About 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 56652674) has the molecular formula C23H21F4N5O5 and a molecular weight of 523.44 g/mol. Its IUPAC name is 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID56652674
Molecular FormulaC23H21F4N5O5
Molecular Weight523.44 g/mol
Exact Mass523.15
IUPAC Name5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN5O3.C2HF3O2/c1-4-12-5-7-14(17(22)18(12)29-3)25-20-23-10-11(2)19(27-20)24-13-6-8-16-15(9-13)26-21(28)30-16;3-2(4,5)1(6)7/h5-10H,4H2,1-3H3,(H,26,28)(H2,23,24,25,27);(H,6,7)
InChIKeyZWTTWPXVYXPGTD-UHFFFAOYSA-N
XLogP5.05
TPSA142.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one
CID 164838801
methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713546
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-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
benzenesulfonic acid;5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 56654395
[2-(4-fluoro-3-methoxy-5-methylanilino)-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate
CID 66713757
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
methyl 2-[3-(dimethylamino)-4-methylanilino]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 56651984
5-[[2-(2,3-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46850954
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 56652674) is 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is CCc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZWTTWPXVYXPGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3.C2HF3O2/c1-4-12-5-7-14(17(22)18(12)29-3)25-20-23-10-11(2)19(27-20)24-13-6-8-16-15(9-13)26-21(28)30-16;3-2(4,5)1(6)7/h5-10H,4H2,1-3H3,(H,26,28)(H2,23,24,25,27);(H,6,7).
What are the key properties of 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 523.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56652674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).