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

C14H9ClF4N2O4 — CID 12056786

IUPACmethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H9ClF4N2O4/c1-20-10(14(17,18)19)5-11(22)21(13(20)24)9-3-6(12(23)25-2)7(15)4-8(9)16/h3-5H,1-2H3
InChIKeyNAWNOEAWWLHTLF-UHFFFAOYSA-N
MW380.68 g/mol
LogP2.13
Rot. Bonds2

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

methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 12056786) has the molecular formula C14H9ClF4N2O4 and a molecular weight of 380.68 g/mol. Its IUPAC name is methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID12056786
Molecular FormulaC14H9ClF4N2O4
Molecular Weight380.68 g/mol
Exact Mass380.02
IUPAC Namemethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H9ClF4N2O4/c1-20-10(14(17,18)19)5-11(22)21(13(20)24)9-3-6(12(23)25-2)7(15)4-8(9)16/h3-5H,1-2H3
InChIKeyNAWNOEAWWLHTLF-UHFFFAOYSA-N
XLogP2.13
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.68
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 12056786) is methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is COC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is NAWNOEAWWLHTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O4/c1-20-10(14(17,18)19)5-11(22)21(13(20)24)9-3-6(12(23)25-2)7(15)4-8(9)16/h3-5H,1-2H3.
What are the key properties of methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 380.68 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 12056786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).