ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate

C20H23F2N5O5 — CID 147828135

IUPACethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(=CN)Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIInChI=1S/C20H23F2N5O5/c1-4-31-17(28)10-24-7-12(6-23)27-20-25-8-13(9-26-20)32-11-14-18(21)15(29-2)5-16(30-3)19(14)22/h5-9H,4,10-11,23H2,1-3H3,(H,25,26,27)/b12-6?,24-7+
InChIKeyJEQLHLVGEZQMNO-GAIHPFMGSA-N
MW451.43 g/mol
LogP2.20
Rot. Bonds11

About ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate

ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate (PubChem CID 147828135) has the molecular formula C20H23F2N5O5 and a molecular weight of 451.43 g/mol. Its IUPAC name is ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate
PubChem CID147828135
Molecular FormulaC20H23F2N5O5
Molecular Weight451.43 g/mol
Exact Mass451.17
IUPAC Nameethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(=CN)Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIInChI=1S/C20H23F2N5O5/c1-4-31-17(28)10-24-7-12(6-23)27-20-25-8-13(9-26-20)32-11-14-18(21)15(29-2)5-16(30-3)19(14)22/h5-9H,4,10-11,23H2,1-3H3,(H,25,26,27)/b12-6?,24-7+
InChIKeyJEQLHLVGEZQMNO-GAIHPFMGSA-N
XLogP2.20
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate with MolForge

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Related Compounds

Asp-5878
CID 71736582
FGFR4 Inhibitor C(-)-11
CID 122604539
N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 122604566
N-[2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122606542
N-[(3S,4S)-3-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 137640843
N-[(3S,4R)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 137637138
N-[(1S,2R)-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
CID 137646379
2-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy](414C)pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 168284918
N-[1-[(3,5-diethoxy-2-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781396
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68785323
2-[2-[[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxyacetonitrile
CID 68785377
2-[2-[(3,5-Diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]oxyacetonitrile
CID 69152752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate?
The IUPAC name of ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate (CID 147828135) is ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate is CCOC(=O)C/N=C/C(=CN)Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1.
What is the InChIKey of ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate?
The InChIKey is JEQLHLVGEZQMNO-GAIHPFMGSA-N. The full InChI is InChI=1S/C20H23F2N5O5/c1-4-31-17(28)10-24-7-12(6-23)27-20-25-8-13(9-26-20)32-11-14-18(21)15(29-2)5-16(30-3)19(14)22/h5-9H,4,10-11,23H2,1-3H3,(H,25,26,27)/b12-6?,24-7+.
What are the key properties of ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate?
ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate has a molecular weight of 451.43 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-amino-2-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate is sourced from PubChem (CID 147828135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).