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

C13H7ClF4N2O4 — CID 12056787

IUPACmethyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C13H7ClF4N2O4/c1-24-11(22)5-2-8(7(15)3-6(5)14)20-10(21)4-9(13(16,17)18)19-12(20)23/h2-4H,1H3,(H,19,23)
InChIKeyFYDKENOFGWLDNJ-UHFFFAOYSA-N
MW366.65 g/mol
LogP2.12
Rot. Bonds2

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

methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate (PubChem CID 12056787) has the molecular formula C13H7ClF4N2O4 and a molecular weight of 366.65 g/mol. Its IUPAC name is methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate
PubChem CID12056787
Molecular FormulaC13H7ClF4N2O4
Molecular Weight366.65 g/mol
Exact Mass366.00
IUPAC Namemethyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C13H7ClF4N2O4/c1-24-11(22)5-2-8(7(15)3-6(5)14)20-10(21)4-9(13(16,17)18)19-12(20)23/h2-4H,1H3,(H,19,23)
InChIKeyFYDKENOFGWLDNJ-UHFFFAOYSA-N
XLogP2.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.65
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate?
The IUPAC name of methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate (CID 12056787) is methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate is COC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate?
The InChIKey is FYDKENOFGWLDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N2O4/c1-24-11(22)5-2-8(7(15)3-6(5)14)20-10(21)4-9(13(16,17)18)19-12(20)23/h2-4H,1H3,(H,19,23).
What are the key properties of methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate?
methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate has a molecular weight of 366.65 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate is sourced from PubChem (CID 12056787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).