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

C22H17F4N5O5 — CID 140852856

IUPAC[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)cc(C)c1F
InChIInChI=1S/C22H17F4N5O5/c1-10-6-13(8-16(34-3)17(10)23)29-20-27-9-11(2)18(30-20)28-12-4-5-15-14(7-12)31(21(33)35-15)36-19(32)22(24,25)26/h4-9H,1-3H3,(H2,27,28,29,30)
InChIKeyJVXMOFHWWWVXPR-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.15
Rot. Bonds6

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

[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140852856) has the molecular formula C22H17F4N5O5 and a molecular weight of 507.40 g/mol. Its IUPAC name is [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID140852856
Molecular FormulaC22H17F4N5O5
Molecular Weight507.40 g/mol
Exact Mass507.12
IUPAC Name[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)cc(C)c1F
InChIInChI=1S/C22H17F4N5O5/c1-10-6-13(8-16(34-3)17(10)23)29-20-27-9-11(2)18(30-20)28-12-4-5-15-14(7-12)31(21(33)35-15)36-19(32)22(24,25)26/h4-9H,1-3H3,(H2,27,28,29,30)
InChIKeyJVXMOFHWWWVXPR-UHFFFAOYSA-N
XLogP4.15
TPSA120.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

[[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-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-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-(3,4-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-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852864
[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-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852823
[5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
CID 140880093
3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757930
benzenesulfonic acid;5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 56654395
[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

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)cc(C)c1F.
What is the InChIKey of [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is JVXMOFHWWWVXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O5/c1-10-6-13(8-16(34-3)17(10)23)29-20-27-9-11(2)18(30-20)28-12-4-5-15-14(7-12)31(21(33)35-15)36-19(32)22(24,25)26/h4-9H,1-3H3,(H2,27,28,29,30).
What are the key properties of [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate?
[5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 507.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140852856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).