methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate

C17H17FIN3O5 — CID 58374865

IUPACmethyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1c(Cc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H17FIN3O5/c1-21-12(6-9-4-5-10(19)7-11(9)18)14(16(25)22(2)17(21)26)15(24)20-8-13(23)27-3/h4-5,7H,6,8H2,1-3H3,(H,20,24)
InChIKeySAGAGBRSMKMRAF-UHFFFAOYSA-N
MW489.24 g/mol
LogP0.32
Rot. Bonds5

About methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate

methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate (PubChem CID 58374865) has the molecular formula C17H17FIN3O5 and a molecular weight of 489.24 g/mol. Its IUPAC name is methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate
PubChem CID58374865
Molecular FormulaC17H17FIN3O5
Molecular Weight489.24 g/mol
Exact Mass489.02
IUPAC Namemethyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1c(Cc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H17FIN3O5/c1-21-12(6-9-4-5-10(19)7-11(9)18)14(16(25)22(2)17(21)26)15(24)20-8-13(23)27-3/h4-5,7H,6,8H2,1-3H3,(H,20,24)
InChIKeySAGAGBRSMKMRAF-UHFFFAOYSA-N
XLogP0.32
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate 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 methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate (CID 58374865) is methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate is COC(=O)CNC(=O)c1c(Cc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O.
What is the InChIKey of methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate?
The InChIKey is SAGAGBRSMKMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FIN3O5/c1-21-12(6-9-4-5-10(19)7-11(9)18)14(16(25)22(2)17(21)26)15(24)20-8-13(23)27-3/h4-5,7H,6,8H2,1-3H3,(H,20,24).
What are the key properties of methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate?
methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate has a molecular weight of 489.24 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetate is sourced from PubChem (CID 58374865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).