2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid

C6H5FN2O4 — CID 81298123

IUPAC2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C6H5FN2O4/c7-4(5(11)12)9-2-1-3(10)8-6(9)13/h1-2,4H,(H,11,12)(H,8,10,13)
InChIKeyZJMQMUDPCBQJPE-UHFFFAOYSA-N
MW188.11 g/mol
LogP-0.91
Rot. Bonds2

About 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid

2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid (PubChem CID 81298123) has the molecular formula C6H5FN2O4 and a molecular weight of 188.11 g/mol. Its IUPAC name is 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid
PubChem CID81298123
Molecular FormulaC6H5FN2O4
Molecular Weight188.11 g/mol
Exact Mass188.02
IUPAC Name2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C6H5FN2O4/c7-4(5(11)12)9-2-1-3(10)8-6(9)13/h1-2,4H,(H,11,12)(H,8,10,13)
InChIKeyZJMQMUDPCBQJPE-UHFFFAOYSA-N
XLogP-0.91
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 255733
2-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 1378560
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
(5-Iodo-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid
CID 1361763
2-(3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 16774570
Fluorouracil-1-acetic acid
CID 141092594
methyl (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetate
CID 15128034
5-Fluorouracil-acetic acid
CID 12844136
2(R)-(5-fluorouracil-1-yl)acetylglycin
CID 13876023
Carboxyuracil
CID 21453665
Uracil-carbonsaure
CID 68463788

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid (CID 81298123) is 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid is O=C(O)C(F)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
The InChIKey is ZJMQMUDPCBQJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O4/c7-4(5(11)12)9-2-1-3(10)8-6(9)13/h1-2,4H,(H,11,12)(H,8,10,13).
What are the key properties of 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid?
2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid has a molecular weight of 188.11 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopyrimidin-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81298123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).