[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

C22H16F5N5O6 — CID 140852840

IUPAC[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
SMILESCOc1cc(Nc2ncc(F)c(Nc3cc(F)c4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)cc(C)c1OC
InChIInChI=1S/C22H16F5N5O6/c1-9-4-10(7-15(35-2)16(9)36-3)30-20-28-8-13(24)18(31-20)29-11-5-12(23)17-14(6-11)32(21(34)37-17)38-19(33)22(25,26)27/h4-8H,1-3H3,(H2,28,29,30,31)
InChIKeyOSBIANOLADPCAQ-UHFFFAOYSA-N
MW541.39 g/mol
LogP3.99
Rot. Bonds7

About [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

[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 (PubChem CID 140852840) has the molecular formula C22H16F5N5O6 and a molecular weight of 541.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140852840
Molecular FormulaC22H16F5N5O6
Molecular Weight541.39 g/mol
Exact Mass541.10
IUPAC Name[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
SMILESCOc1cc(Nc2ncc(F)c(Nc3cc(F)c4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)cc(C)c1OC
InChIInChI=1S/C22H16F5N5O6/c1-9-4-10(7-15(35-2)16(9)36-3)30-20-28-8-13(24)18(31-20)29-11-5-12(23)17-14(6-11)32(21(34)37-17)38-19(33)22(25,26)27/h4-8H,1-3H3,(H2,28,29,30,31)
InChIKeyOSBIANOLADPCAQ-UHFFFAOYSA-N
XLogP3.99
TPSA129.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

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Related Compounds

[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
[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-(3,4,5-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-(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-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
[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
[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-[[2-(3,5-difluoroanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140852823
[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-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58109009

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(Nc2ncc(F)c(Nc3cc(F)c4oc(=O)n(OC(=O)C(F)(F)F)c4c3)n2)cc(C)c1OC.
What is the InChIKey of [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?
The InChIKey is OSBIANOLADPCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O6/c1-9-4-10(7-15(35-2)16(9)36-3)30-20-28-8-13(24)18(31-20)29-11-5-12(23)17-14(6-11)32(21(34)37-17)38-19(33)22(25,26)27/h4-8H,1-3H3,(H2,28,29,30,31).
What are the key properties of [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?
[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 has a molecular weight of 541.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140852840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).