2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid

C14H10FN3O4 — CID 19737168

IUPAC2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid
SMILESCCc1cc(=O)n(-c2cc(C(=O)O)c(C#N)cc2F)c(=O)[nH]1
InChIInChI=1S/C14H10FN3O4/c1-2-8-4-12(19)18(14(22)17-8)11-5-9(13(20)21)7(6-16)3-10(11)15/h3-5H,2H2,1H3,(H,17,22)(H,20,21)
InChIKeyYGGHIDOHLMIYOM-UHFFFAOYSA-N
MW303.25 g/mol
LogP0.80
Rot. Bonds3

About 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid

2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid (PubChem CID 19737168) has the molecular formula C14H10FN3O4 and a molecular weight of 303.25 g/mol. Its IUPAC name is 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid
PubChem CID19737168
Molecular FormulaC14H10FN3O4
Molecular Weight303.25 g/mol
Exact Mass303.07
IUPAC Name2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid
SMILESCCc1cc(=O)n(-c2cc(C(=O)O)c(C#N)cc2F)c(=O)[nH]1
InChIInChI=1S/C14H10FN3O4/c1-2-8-4-12(19)18(14(22)17-8)11-5-9(13(20)21)7(6-16)3-10(11)15/h3-5H,2H2,1H3,(H,17,22)(H,20,21)
InChIKeyYGGHIDOHLMIYOM-UHFFFAOYSA-N
XLogP0.80
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid (CID 19737168) is 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid is CCc1cc(=O)n(-c2cc(C(=O)O)c(C#N)cc2F)c(=O)[nH]1.
What is the InChIKey of 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid?
The InChIKey is YGGHIDOHLMIYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O4/c1-2-8-4-12(19)18(14(22)17-8)11-5-9(13(20)21)7(6-16)3-10(11)15/h3-5H,2H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid?
2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid has a molecular weight of 303.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 19737168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).