(1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C18H16ClF3N2O6 — CID 11305445

IUPAC(1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O6/c1-17(2,15(27)29-4)30-14(26)10-7-9(5-6-11(10)19)24-13(25)8-12(18(20,21)22)23(3)16(24)28/h5-8H,1-4H3
InChIKeyUNQLGDMWEGDSMY-UHFFFAOYSA-N
MW448.78 g/mol
LogP2.32
Rot. Bonds4

About (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

(1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 11305445) has the molecular formula C18H16ClF3N2O6 and a molecular weight of 448.78 g/mol. Its IUPAC name is (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Name(1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID11305445
Molecular FormulaC18H16ClF3N2O6
Molecular Weight448.78 g/mol
Exact Mass448.06
IUPAC Name(1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O6/c1-17(2,15(27)29-4)30-14(26)10-7-9(5-6-11(10)19)24-13(25)8-12(18(20,21)22)23(3)16(24)28/h5-8H,1-4H3
InChIKeyUNQLGDMWEGDSMY-UHFFFAOYSA-N
XLogP2.32
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.78
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 11305445) is (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.
What is the SMILES notation for (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is COC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is UNQLGDMWEGDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O6/c1-17(2,15(27)29-4)30-14(26)10-7-9(5-6-11(10)19)24-13(25)8-12(18(20,21)22)23(3)16(24)28/h5-8H,1-4H3.
What are the key properties of (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
(1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 448.78 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 11305445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).