2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate

C19H18Cl2F3N3O5 — CID 54302484

IUPAC2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate
SMILESCOCCOC(=NOC)C(Cl)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C19H18Cl2F3N3O5/c1-26-15(19(22,23)24)10-16(28)27(18(26)29)12-4-5-13(20)11(8-12)9-14(21)17(25-31-3)32-7-6-30-2/h4-5,8-10H,6-7H2,1-3H3
InChIKeySFFIRXZHYHTHBS-UHFFFAOYSA-N
MW496.27 g/mol
LogP3.41
Rot. Bonds7

About 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate

2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate (PubChem CID 54302484) has the molecular formula C19H18Cl2F3N3O5 and a molecular weight of 496.27 g/mol. Its IUPAC name is 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate.

Molecular Properties

Compound Name2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate
PubChem CID54302484
Molecular FormulaC19H18Cl2F3N3O5
Molecular Weight496.27 g/mol
Exact Mass495.06
IUPAC Name2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate
SMILESCOCCOC(=NOC)C(Cl)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C19H18Cl2F3N3O5/c1-26-15(19(22,23)24)10-16(28)27(18(26)29)12-4-5-13(20)11(8-12)9-14(21)17(25-31-3)32-7-6-30-2/h4-5,8-10H,6-7H2,1-3H3
InChIKeySFFIRXZHYHTHBS-UHFFFAOYSA-N
XLogP3.41
TPSA84.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate?
The IUPAC name of 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate (CID 54302484) is 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate.
What is the SMILES notation for 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate?
The canonical SMILES for 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate is COCCOC(=NOC)C(Cl)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate?
The InChIKey is SFFIRXZHYHTHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O5/c1-26-15(19(22,23)24)10-16(28)27(18(26)29)12-4-5-13(20)11(8-12)9-14(21)17(25-31-3)32-7-6-30-2/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate?
2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate has a molecular weight of 496.27 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-chloro-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methoxyprop-2-enimidate is sourced from PubChem (CID 54302484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).