ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate

C15H16FN3O4 — CID 25109868

IUPACethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2F)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H16FN3O4/c1-4-23-14(21)11-12(17-10-8-6-5-7-9(10)16)18(2)15(22)19(3)13(11)20/h5-8,17H,4H2,1-3H3
InChIKeyKINBGQVHVDTGLM-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.14
Rot. Bonds4

About ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate

ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate (PubChem CID 25109868) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
PubChem CID25109868
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Nameethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2F)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H16FN3O4/c1-4-23-14(21)11-12(17-10-8-6-5-7-9(10)16)18(2)15(22)19(3)13(11)20/h5-8,17H,4H2,1-3H3
InChIKeyKINBGQVHVDTGLM-UHFFFAOYSA-N
XLogP1.14
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 58374879
ethyl 2,6-difluorobenzoate
CID 519631
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
ethane;ethyl 5-acetyl-4-fluoro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylate
CID 143666971
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122401117
4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 67523092
ethyl 4-(4-chloroanilino)-1-methyl-2-oxoquinoline-3-carboxylate
CID 3058687
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
CID 134113066

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate (CID 25109868) is ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate is CCOC(=O)c1c(Nc2ccccc2F)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate?
The InChIKey is KINBGQVHVDTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-4-23-14(21)11-12(17-10-8-6-5-7-9(10)16)18(2)15(22)19(3)13(11)20/h5-8,17H,4H2,1-3H3.
What are the key properties of ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate?
ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate has a molecular weight of 321.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 25109868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).