2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid

C8H9FN2O4 — CID 81296390

IUPAC2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESCCn1ccc(=O)n(C(F)C(=O)O)c1=O
InChIInChI=1S/C8H9FN2O4/c1-2-10-4-3-5(12)11(8(10)15)6(9)7(13)14/h3-4,6H,2H2,1H3,(H,13,14)
InChIKeyAGQWTBPWKOICBX-UHFFFAOYSA-N
MW216.17 g/mol
LogP-0.42
Rot. Bonds3

About 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid

2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid (PubChem CID 81296390) has the molecular formula C8H9FN2O4 and a molecular weight of 216.17 g/mol. Its IUPAC name is 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid
PubChem CID81296390
Molecular FormulaC8H9FN2O4
Molecular Weight216.17 g/mol
Exact Mass216.05
IUPAC Name2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESCCn1ccc(=O)n(C(F)C(=O)O)c1=O
InChIInChI=1S/C8H9FN2O4/c1-2-10-4-3-5(12)11(8(10)15)6(9)7(13)14/h3-4,6H,2H2,1H3,(H,13,14)
InChIKeyAGQWTBPWKOICBX-UHFFFAOYSA-N
XLogP-0.42
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)acetic acid
CID 2512745
2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetic acid
CID 16037827
2-(3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 16774570
Fluorouracil-1-acetic acid
CID 141092594
2-[Acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 54458821
1,3-Di-(7-carboxypropyl)uracil
CID 129778336
Dimethyl 2,2'-(5-fluoro-2,4-dioxopyrimidine-1,3(2H,4H)-diyl)diacetate
CID 13144373
2-[(5-Fluoro-2,4-dioxopyrimidine-1-carbonyl)-methylamino]acetic acid
CID 53328705
2-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264831
Ethyl 2-fluoro-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetate
CID 81296389
Ethyl 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetate
CID 81296596
2-(2,6-Dioxo-3-propylpyrimidin-1-yl)-2-fluoroacetic acid
CID 81296597

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid (CID 81296390) is 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid is CCn1ccc(=O)n(C(F)C(=O)O)c1=O.
What is the InChIKey of 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The InChIKey is AGQWTBPWKOICBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O4/c1-2-10-4-3-5(12)11(8(10)15)6(9)7(13)14/h3-4,6H,2H2,1H3,(H,13,14).
What are the key properties of 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid has a molecular weight of 216.17 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81296390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).