methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate

C17H14ClF4N3O5 — CID 170732571

IUPACmethyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate
SMILESCOC(=O)C(C)O/N=C\c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H14ClF4N3O5/c1-8(15(27)29-3)30-23-7-9-4-12(11(19)5-10(9)18)25-14(26)6-13(17(20,21)22)24(2)16(25)28/h4-8H,1-3H3/b23-7-
InChIKeyZZGYBWJUIGAFSS-FINSYCMTSA-N
MW451.76 g/mol
LogP2.26
Rot. Bonds5

About methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate

methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate (PubChem CID 170732571) has the molecular formula C17H14ClF4N3O5 and a molecular weight of 451.76 g/mol. Its IUPAC name is methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate
PubChem CID170732571
Molecular FormulaC17H14ClF4N3O5
Molecular Weight451.76 g/mol
Exact Mass451.06
IUPAC Namemethyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate
SMILESCOC(=O)C(C)O/N=C\c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H14ClF4N3O5/c1-8(15(27)29-3)30-23-7-9-4-12(11(19)5-10(9)18)25-14(26)6-13(17(20,21)22)24(2)16(25)28/h4-8H,1-3H3/b23-7-
InChIKeyZZGYBWJUIGAFSS-FINSYCMTSA-N
XLogP2.26
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.76
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166645935
(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
CID 171471617
(2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
CID 171471613
propan-2-yl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
CID 54356242
methyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-3-methoxypent-2-enoate
CID 91362924
methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate
CID 22982526
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
CID 70035592
prop-2-enyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906749
methyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 18759673
3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20661990
methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate
CID 11785664
2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde
CID 177025025

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate?
The IUPAC name of methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate (CID 170732571) is methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate.
What is the SMILES notation for methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate?
The canonical SMILES for methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate is COC(=O)C(C)O/N=C\c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate?
The InChIKey is ZZGYBWJUIGAFSS-FINSYCMTSA-N. The full InChI is InChI=1S/C17H14ClF4N3O5/c1-8(15(27)29-3)30-23-7-9-4-12(11(19)5-10(9)18)25-14(26)6-13(17(20,21)22)24(2)16(25)28/h4-8H,1-3H3/b23-7-.
What are the key properties of methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate?
methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate has a molecular weight of 451.76 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate is sourced from PubChem (CID 170732571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).