ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate

C20H18FN5O3 — CID 22061087

IUPACethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
SMILESCCOC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C20H18FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-12,27H,2H2,1H3,(H2,23,24,25,26)/b22-12+
InChIKeyKJOSLQPQPICGSG-WSDLNYQXSA-N
MW395.39 g/mol
LogP4.07
Rot. Bonds7

About ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate

ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate (PubChem CID 22061087) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
PubChem CID22061087
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Nameethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
SMILESCCOC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C20H18FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-12,27H,2H2,1H3,(H2,23,24,25,26)/b22-12+
InChIKeyKJOSLQPQPICGSG-WSDLNYQXSA-N
XLogP4.07
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine
CID 67400906
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide
CID 22060541
methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
CID 67413877
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone
CID 66762369
2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid
CID 91564426
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
CID 22060652
3-[[5-fluoro-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenol
CID 22060886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate?
The IUPAC name of ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate (CID 22061087) is ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate.
What is the SMILES notation for ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate?
The canonical SMILES for ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate is CCOC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate?
The InChIKey is KJOSLQPQPICGSG-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-12,27H,2H2,1H3,(H2,23,24,25,26)/b22-12+.
What are the key properties of ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate?
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate has a molecular weight of 395.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate is sourced from PubChem (CID 22061087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).