3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid

C17H15N3O4 — CID 82148005

IUPAC3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid
SMILESCC1(c2ccccn2)NC(=O)N(Cc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C17H15N3O4/c1-17(13-7-2-3-8-18-13)15(23)20(16(24)19-17)10-11-5-4-6-12(9-11)14(21)22/h2-9H,10H2,1H3,(H,19,24)(H,21,22)
InChIKeyKCWOSIXPIQTLPW-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.75
Rot. Bonds4

About 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid

3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid (PubChem CID 82148005) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid
PubChem CID82148005
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid
SMILESCC1(c2ccccn2)NC(=O)N(Cc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C17H15N3O4/c1-17(13-7-2-3-8-18-13)15(23)20(16(24)19-17)10-11-5-4-6-12(9-11)14(21)22/h2-9H,10H2,1H3,(H,19,24)(H,21,22)
InChIKeyKCWOSIXPIQTLPW-UHFFFAOYSA-N
XLogP1.75
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid (CID 82148005) is 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid is CC1(c2ccccn2)NC(=O)N(Cc2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid?
The InChIKey is KCWOSIXPIQTLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-17(13-7-2-3-8-18-13)15(23)20(16(24)19-17)10-11-5-4-6-12(9-11)14(21)22/h2-9H,10H2,1H3,(H,19,24)(H,21,22).
What are the key properties of 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid?
3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82148005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).