ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate

C14H12F2N2O4 — CID 22507032

IUPACethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(F)cccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C14H12F2N2O4/c1-2-22-13(20)9-7-18(14(21)17-12(9)19)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,17,19,21)
InChIKeyYUQHYKBLMSMSJF-UHFFFAOYSA-N
MW310.26 g/mol
LogP1.04
Rot. Bonds4

About ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate

ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 22507032) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate
PubChem CID22507032
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Nameethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(F)cccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C14H12F2N2O4/c1-2-22-13(20)9-7-18(14(21)17-12(9)19)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,17,19,21)
InChIKeyYUQHYKBLMSMSJF-UHFFFAOYSA-N
XLogP1.04
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate (CID 22507032) is ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(Cc2c(F)cccc2F)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is YUQHYKBLMSMSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c1-2-22-13(20)9-7-18(14(21)17-12(9)19)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,17,19,21).
What are the key properties of ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate?
ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 310.26 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 22507032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).