4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid

C14H14N2O4 — CID 66328535

IUPAC4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid
SMILESCCc1cn(Cc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N2O4/c1-2-10-8-16(14(20)15-12(10)17)7-9-3-5-11(6-4-9)13(18)19/h3-6,8H,2,7H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyIDZVVGMIKKKHEZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.85
Rot. Bonds4

About 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid

4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 66328535) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID66328535
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid
SMILESCCc1cn(Cc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N2O4/c1-2-10-8-16(14(20)15-12(10)17)7-9-3-5-11(6-4-9)13(18)19/h3-6,8H,2,7H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyIDZVVGMIKKKHEZ-UHFFFAOYSA-N
XLogP0.85
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid (CID 66328535) is 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid is CCc1cn(Cc2ccc(C(=O)O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is IDZVVGMIKKKHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-10-8-16(14(20)15-12(10)17)7-9-3-5-11(6-4-9)13(18)19/h3-6,8H,2,7H2,1H3,(H,18,19)(H,15,17,20).
What are the key properties of 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid?
4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 66328535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).