[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate

C20H15F4N3O5 — CID 70139778

IUPAC[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate
SMILESCC(=O)Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1N
InChIInChI=1S/C20H15F4N3O5/c1-10(28)31-14-5-3-4-6-15(14)32-16-8-13(11(21)7-12(16)25)27-18(29)9-17(20(22,23)24)26(2)19(27)30/h3-9H,25H2,1-2H3
InChIKeyPBRHPFPZHKFXIH-UHFFFAOYSA-N
MW453.35 g/mol
LogP2.99
Rot. Bonds4

About [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate

[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate (PubChem CID 70139778) has the molecular formula C20H15F4N3O5 and a molecular weight of 453.35 g/mol. Its IUPAC name is [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate
PubChem CID70139778
Molecular FormulaC20H15F4N3O5
Molecular Weight453.35 g/mol
Exact Mass453.09
IUPAC Name[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate
SMILESCC(=O)Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1N
InChIInChI=1S/C20H15F4N3O5/c1-10(28)31-14-5-3-4-6-15(14)32-16-8-13(11(21)7-12(16)25)27-18(29)9-17(20(22,23)24)26(2)19(27)30/h3-9H,25H2,1-2H3
InChIKeyPBRHPFPZHKFXIH-UHFFFAOYSA-N
XLogP2.99
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate?
The IUPAC name of [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate (CID 70139778) is [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate.
What is the SMILES notation for [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate?
The canonical SMILES for [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate is CC(=O)Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1N.
What is the InChIKey of [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate?
The InChIKey is PBRHPFPZHKFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O5/c1-10(28)31-14-5-3-4-6-15(14)32-16-8-13(11(21)7-12(16)25)27-18(29)9-17(20(22,23)24)26(2)19(27)30/h3-9H,25H2,1-2H3.
What are the key properties of [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate?
[2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate has a molecular weight of 453.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] acetate is sourced from PubChem (CID 70139778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).