[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

C22H17F4N5O5 — CID 66713757

IUPAC[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
SMILESCOc1cc(Nc2ncc(COC(=O)C(F)(F)F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChIInChI=1S/C22H17F4N5O5/c1-10-5-13(7-16(34-2)17(10)23)29-20-27-8-11(9-35-19(32)22(24,25)26)18(31-20)28-12-3-4-15-14(6-12)30-21(33)36-15/h3-8H,9H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyWTXPQWDESQIGTD-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.46
Rot. Bonds7

About [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

[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 (PubChem CID 66713757) has the molecular formula C22H17F4N5O5 and a molecular weight of 507.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID66713757
Molecular FormulaC22H17F4N5O5
Molecular Weight507.40 g/mol
Exact Mass507.12
IUPAC Name[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
SMILESCOc1cc(Nc2ncc(COC(=O)C(F)(F)F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F
InChIInChI=1S/C22H17F4N5O5/c1-10-5-13(7-16(34-2)17(10)23)29-20-27-8-11(9-35-19(32)22(24,25)26)18(31-20)28-12-3-4-15-14(6-12)30-21(33)36-15/h3-8H,9H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyWTXPQWDESQIGTD-UHFFFAOYSA-N
XLogP4.46
TPSA131.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

benzenesulfonic acid;5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 56654395
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
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-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
[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-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655409
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
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151
5-[[5-chloro-2-(3-ethoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 87120593
2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-N-phenylbenzamide
CID 66659982
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(Nc2ncc(COC(=O)C(F)(F)F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F.
What is the InChIKey of [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?
The InChIKey is WTXPQWDESQIGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O5/c1-10-5-13(7-16(34-2)17(10)23)29-20-27-8-11(9-35-19(32)22(24,25)26)18(31-20)28-12-3-4-15-14(6-12)30-21(33)36-15/h3-8H,9H2,1-2H3,(H,30,33)(H2,27,28,29,31).
What are the key properties of [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?
[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 has a molecular weight of 507.40 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 66713757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).