3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate

C21H19F3N5O4- — CID 163459910

IUPAC3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate
SMILESCCOC(=O)CN(O)c1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc([O-])c3)n2)c1
InChIInChI=1S/C21H20F3N5O4/c1-2-33-18(31)12-29(32)15-7-3-5-13(9-15)27-20-25-11-17(21(22,23)24)19(28-20)26-14-6-4-8-16(30)10-14/h3-11,30,32H,2,12H2,1H3,(H2,25,26,27,28)/p-1
InChIKeyCRXBABIZEHKBHN-UHFFFAOYSA-M
MW462.41 g/mol
LogP3.81
Rot. Bonds8

About 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate

3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate (PubChem CID 163459910) has the molecular formula C21H19F3N5O4- and a molecular weight of 462.41 g/mol. Its IUPAC name is 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate.

Molecular Properties

Compound Name3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate
PubChem CID163459910
Molecular FormulaC21H19F3N5O4-
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate
SMILESCCOC(=O)CN(O)c1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc([O-])c3)n2)c1
InChIInChI=1S/C21H20F3N5O4/c1-2-33-18(31)12-29(32)15-7-3-5-13(9-15)27-20-25-11-17(21(22,23)24)19(28-20)26-14-6-4-8-16(30)10-14/h3-11,30,32H,2,12H2,1H3,(H2,25,26,27,28)/p-1
InChIKeyCRXBABIZEHKBHN-UHFFFAOYSA-M
XLogP3.81
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164616173
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
1-[3-[[4-(cyclopropylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218149
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
1-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 89432436
N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
CID 156831783
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 177203955
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine
CID 151481328
methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-[methyl(prop-2-enoyl)amino]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate
CID 159657621
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate?
The IUPAC name of 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate (CID 163459910) is 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate.
What is the SMILES notation for 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate?
The canonical SMILES for 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate is CCOC(=O)CN(O)c1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc([O-])c3)n2)c1.
What is the InChIKey of 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate?
The InChIKey is CRXBABIZEHKBHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20F3N5O4/c1-2-33-18(31)12-29(32)15-7-3-5-13(9-15)27-20-25-11-17(21(22,23)24)19(28-20)26-14-6-4-8-16(30)10-14/h3-11,30,32H,2,12H2,1H3,(H2,25,26,27,28)/p-1.
What are the key properties of 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate?
3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate has a molecular weight of 462.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate is sourced from PubChem (CID 163459910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).