5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C19H12F5N5O4 — CID 56655414

IUPAC5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2cc(Nc3ccnc(Nc4cc(F)cc(F)c4)n3)ccc2o1
InChIInChI=1S/C17H11F2N5O2.C2HF3O2/c18-9-5-10(19)7-12(6-9)22-16-20-4-3-15(24-16)21-11-1-2-14-13(8-11)23-17(25)26-14;3-2(4,5)1(6)7/h1-8H,(H,23,25)(H2,20,21,22,24);(H,6,7)
InChIKeyJMQUFKAINVANSW-UHFFFAOYSA-N
MW469.33 g/mol
LogP4.31
Rot. Bonds4

About 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 56655414) has the molecular formula C19H12F5N5O4 and a molecular weight of 469.33 g/mol. Its IUPAC name is 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID56655414
Molecular FormulaC19H12F5N5O4
Molecular Weight469.33 g/mol
Exact Mass469.08
IUPAC Name5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2cc(Nc3ccnc(Nc4cc(F)cc(F)c4)n3)ccc2o1
InChIInChI=1S/C17H11F2N5O2.C2HF3O2/c18-9-5-10(19)7-12(6-9)22-16-20-4-3-15(24-16)21-11-1-2-14-13(8-11)23-17(25)26-14;3-2(4,5)1(6)7/h1-8H,(H,23,25)(H2,20,21,22,24);(H,6,7)
InChIKeyJMQUFKAINVANSW-UHFFFAOYSA-N
XLogP4.31
TPSA133.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[[2-(3,5-difluoroanilino)pyrimidin-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-anilinopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 152798051
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-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852823
5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 67144223
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 87120467
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
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-[3-(dimethylamino)-4-methylanilino]-5-nitropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655420
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-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659172
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 56655414) is 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c2cc(Nc3ccnc(Nc4cc(F)cc(F)c4)n3)ccc2o1.
What is the InChIKey of 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JMQUFKAINVANSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O2.C2HF3O2/c18-9-5-10(19)7-12(6-9)22-16-20-4-3-15(24-16)21-11-1-2-14-13(8-11)23-17(25)26-14;3-2(4,5)1(6)7/h1-8H,(H,23,25)(H2,20,21,22,24);(H,6,7).
What are the key properties of 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56655414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).