[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C14H12FN3O5 — CID 23850851

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c(F)c1
InChIInChI=1S/C14H12FN3O5/c1-7-2-3-10(9(15)4-7)17-11(19)6-23-13(21)8-5-16-14(22)18-12(8)20/h2-5H,6H2,1H3,(H,17,19)(H2,16,18,20,22)
InChIKeyVODLDGFPBLKNAW-UHFFFAOYSA-N
MW321.26 g/mol
LogP0.31
Rot. Bonds4

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 23850851) has the molecular formula C14H12FN3O5 and a molecular weight of 321.26 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID23850851
Molecular FormulaC14H12FN3O5
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c(F)c1
InChIInChI=1S/C14H12FN3O5/c1-7-2-3-10(9(15)4-7)17-11(19)6-23-13(21)8-5-16-14(22)18-12(8)20/h2-5H,6H2,1H3,(H,17,19)(H2,16,18,20,22)
InChIKeyVODLDGFPBLKNAW-UHFFFAOYSA-N
XLogP0.31
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23933463
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968230
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500473
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23939647
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014054
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
2-(2-aminoethoxy)-N-(2-fluoro-4-methylphenyl)acetamide
CID 79463499

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 23850851) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is VODLDGFPBLKNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O5/c1-7-2-3-10(9(15)4-7)17-11(19)6-23-13(21)8-5-16-14(22)18-12(8)20/h2-5H,6H2,1H3,(H,17,19)(H2,16,18,20,22).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 321.26 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23850851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).