methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate

C18H13F4N3O5 — CID 45268693

IUPACmethyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H13F4N3O5/c1-23-13(18(20,21)22)7-15(27)25(17(23)29)12-6-11-9(5-10(12)19)3-4-14(26)24(11)8-16(28)30-2/h3-7H,8H2,1-2H3
InChIKeyNRAGTFUFZKVMHP-UHFFFAOYSA-N
MW427.31 g/mol
LogP1.18
Rot. Bonds3

About methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate

methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate (PubChem CID 45268693) has the molecular formula C18H13F4N3O5 and a molecular weight of 427.31 g/mol. Its IUPAC name is methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate
PubChem CID45268693
Molecular FormulaC18H13F4N3O5
Molecular Weight427.31 g/mol
Exact Mass427.08
IUPAC Namemethyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C18H13F4N3O5/c1-23-13(18(20,21)22)7-15(27)25(17(23)29)12-6-11-9(5-10(12)19)3-4-14(26)24(11)8-16(28)30-2/h3-7H,8H2,1-2H3
InChIKeyNRAGTFUFZKVMHP-UHFFFAOYSA-N
XLogP1.18
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate (CID 45268693) is methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate is COC(=O)Cn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate?
The InChIKey is NRAGTFUFZKVMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O5/c1-23-13(18(20,21)22)7-15(27)25(17(23)29)12-6-11-9(5-10(12)19)3-4-14(26)24(11)8-16(28)30-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate?
methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate has a molecular weight of 427.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetate is sourced from PubChem (CID 45268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).