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

C17H14ClF3N2O6 — CID 11750900

IUPAC(1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCOC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C17H14ClF3N2O6/c1-8(14(25)28-3)29-15(26)10-6-9(4-5-11(10)18)23-13(24)7-12(17(19,20)21)22(2)16(23)27/h4-8H,1-3H3
InChIKeyMNTQEFZCPSPWOF-UHFFFAOYSA-N
MW434.75 g/mol
LogP1.93
Rot. Bonds4

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

(1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 11750900) has the molecular formula C17H14ClF3N2O6 and a molecular weight of 434.75 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID11750900
Molecular FormulaC17H14ClF3N2O6
Molecular Weight434.75 g/mol
Exact Mass434.05
IUPAC Name(1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCOC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C17H14ClF3N2O6/c1-8(14(25)28-3)29-15(26)10-6-9(4-5-11(10)18)23-13(24)7-12(17(19,20)21)22(2)16(23)27/h4-8H,1-3H3
InChIKeyMNTQEFZCPSPWOF-UHFFFAOYSA-N
XLogP1.93
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.75
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 11750900) is (1-methoxy-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-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is COC(=O)C(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is MNTQEFZCPSPWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O6/c1-8(14(25)28-3)29-15(26)10-6-9(4-5-11(10)18)23-13(24)7-12(17(19,20)21)22(2)16(23)27/h4-8H,1-3H3.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
(1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 434.75 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 11750900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).