[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

C24H22F3N5O4 — CID 140852854

IUPAC[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
SMILESCc1cnc(Nc2cc(C)c(C)c(C)c2)nc1Nc1ccc2oc(=O)n(C)c2c1OC(=O)C(F)(F)F
InChIInChI=1S/C24H22F3N5O4/c1-11-8-15(9-12(2)14(11)4)29-22-28-10-13(3)20(31-22)30-16-6-7-17-18(32(5)23(34)35-17)19(16)36-21(33)24(25,26)27/h6-10H,1-5H3,(H2,28,29,30,31)
InChIKeyQPWGWTRZQYGPJU-UHFFFAOYSA-N
MW501.47 g/mol
LogP5.11
Rot. Bonds5

About [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

[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 (PubChem CID 140852854) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140852854
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Name[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
SMILESCc1cnc(Nc2cc(C)c(C)c(C)c2)nc1Nc1ccc2oc(=O)n(C)c2c1OC(=O)C(F)(F)F
InChIInChI=1S/C24H22F3N5O4/c1-11-8-15(9-12(2)14(11)4)29-22-28-10-13(3)20(31-22)30-16-6-7-17-18(32(5)23(34)35-17)19(16)36-21(33)24(25,26)27/h6-10H,1-5H3,(H2,28,29,30,31)
InChIKeyQPWGWTRZQYGPJU-UHFFFAOYSA-N
XLogP5.11
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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-(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-[[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-ethenylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] 2,2,2-trifluoroacetate
CID 140575109
3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757930
[[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-[[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-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
[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
3-methyl-6-[[5-methyl-2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 66659327
N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659717
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cnc(Nc2cc(C)c(C)c(C)c2)nc1Nc1ccc2oc(=O)n(C)c2c1OC(=O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is QPWGWTRZQYGPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-11-8-15(9-12(2)14(11)4)29-22-28-10-13(3)20(31-22)30-16-6-7-17-18(32(5)23(34)35-17)19(16)36-21(33)24(25,26)27/h6-10H,1-5H3,(H2,28,29,30,31).
What are the key properties of [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?
[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 has a molecular weight of 501.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140852854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).