3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid

C16H15I2N3O6 — CID 4839217

IUPAC3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid
SMILESCn1c(O)c(/C=N/C(Cc2cc(I)c(O)c(I)c2)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C16H15I2N3O6/c1-20-13(23)8(14(24)21(2)16(20)27)6-19-11(15(25)26)5-7-3-9(17)12(22)10(18)4-7/h3-4,6,11,22-23H,5H2,1-2H3,(H,25,26)/b19-6+
InChIKeyDNWSCWGDLLTRKO-KPSZGOFPSA-N
MW599.12 g/mol
LogP0.82
Rot. Bonds5

About 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid

3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid (PubChem CID 4839217) has the molecular formula C16H15I2N3O6 and a molecular weight of 599.12 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid
PubChem CID4839217
Molecular FormulaC16H15I2N3O6
Molecular Weight599.12 g/mol
Exact Mass598.91
IUPAC Name3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid
SMILESCn1c(O)c(/C=N/C(Cc2cc(I)c(O)c(I)c2)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C16H15I2N3O6/c1-20-13(23)8(14(24)21(2)16(20)27)6-19-11(15(25)26)5-7-3-9(17)12(22)10(18)4-7/h3-4,6,11,22-23H,5H2,1-2H3,(H,25,26)/b19-6+
InChIKeyDNWSCWGDLLTRKO-KPSZGOFPSA-N
XLogP0.82
TPSA134.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.12
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid?
The IUPAC name of 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid (CID 4839217) is 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid?
The canonical SMILES for 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid is Cn1c(O)c(/C=N/C(Cc2cc(I)c(O)c(I)c2)C(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid?
The InChIKey is DNWSCWGDLLTRKO-KPSZGOFPSA-N. The full InChI is InChI=1S/C16H15I2N3O6/c1-20-13(23)8(14(24)21(2)16(20)27)6-19-11(15(25)26)5-7-3-9(17)12(22)10(18)4-7/h3-4,6,11,22-23H,5H2,1-2H3,(H,25,26)/b19-6+.
What are the key properties of 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid?
3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid has a molecular weight of 599.12 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-diiodophenyl)-2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]propanoic acid is sourced from PubChem (CID 4839217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).