ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate

C20H20ClF4N3O5 — CID 154679189

IUPACethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate
SMILES[H]/N=C(\CC(C)(OC)C(=O)OCC)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H20ClF4N3O5/c1-5-33-17(30)19(2,32-4)9-13(26)10-6-14(12(22)7-11(10)21)28-16(29)8-15(20(23,24)25)27(3)18(28)31/h6-8,26H,5,9H2,1-4H3/b26-13+
InChIKeyXRIHPDHZIWMBJQ-LGJNPRDNSA-N
MW493.84 g/mol
LogP3.07
Rot. Bonds7

About ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate

ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate (PubChem CID 154679189) has the molecular formula C20H20ClF4N3O5 and a molecular weight of 493.84 g/mol. Its IUPAC name is ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate
PubChem CID154679189
Molecular FormulaC20H20ClF4N3O5
Molecular Weight493.84 g/mol
Exact Mass493.10
IUPAC Nameethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate
SMILES[H]/N=C(\CC(C)(OC)C(=O)OCC)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H20ClF4N3O5/c1-5-33-17(30)19(2,32-4)9-13(26)10-6-14(12(22)7-11(10)21)28-16(29)8-15(20(23,24)25)27(3)18(28)31/h6-8,26H,5,9H2,1-4H3/b26-13+
InChIKeyXRIHPDHZIWMBJQ-LGJNPRDNSA-N
XLogP3.07
TPSA103.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.84
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate with MolForge

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Related Compounds

ethyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 140893800
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride
CID 140893805
ethyl 3-[2-chloro-5-[2,4-dihydroxy-6-(trifluoromethyl)-2,4-dihydro-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 141449764
ethyl 3-[2-chloro-5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 141741007
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-N-propan-2-yl-4H-1,2-oxazole-5-carboxamide
CID 145100265
[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 145100269
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 145100271
3-[4-chloro-2-fluoro-5-(5-methyl-5-propanoyl-4H-1,2-oxazol-3-yl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 145100274
3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 145100283
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 145100290
methyl 2-[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]acetate
CID 146310860
3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 146310862

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate?
The IUPAC name of ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate (CID 154679189) is ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate.
What is the SMILES notation for ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate?
The canonical SMILES for ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate is [H]/N=C(\CC(C)(OC)C(=O)OCC)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate?
The InChIKey is XRIHPDHZIWMBJQ-LGJNPRDNSA-N. The full InChI is InChI=1S/C20H20ClF4N3O5/c1-5-33-17(30)19(2,32-4)9-13(26)10-6-14(12(22)7-11(10)21)28-16(29)8-15(20(23,24)25)27(3)18(28)31/h6-8,26H,5,9H2,1-4H3/b26-13+.
What are the key properties of ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate?
ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate has a molecular weight of 493.84 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate is sourced from PubChem (CID 154679189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).