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

C16H15FIN3O5 — CID 58374869

IUPAC2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCn1c(Cc2ccc(I)cc2F)c(C(=O)NCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C16H15FIN3O5/c1-20-11(5-8-3-4-9(18)6-10(8)17)13(14(24)19-7-12(22)23)15(25)21(2)16(20)26/h3-4,6H,5,7H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyGEFSVWXCXHFOAZ-UHFFFAOYSA-N
MW475.21 g/mol
LogP0.23
Rot. Bonds5

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

2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 58374869) has the molecular formula C16H15FIN3O5 and a molecular weight of 475.21 g/mol. Its IUPAC name is 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID58374869
Molecular FormulaC16H15FIN3O5
Molecular Weight475.21 g/mol
Exact Mass475.00
IUPAC Name2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCn1c(Cc2ccc(I)cc2F)c(C(=O)NCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C16H15FIN3O5/c1-20-11(5-8-3-4-9(18)6-10(8)17)13(14(24)19-7-12(22)23)15(25)21(2)16(20)26/h3-4,6H,5,7H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyGEFSVWXCXHFOAZ-UHFFFAOYSA-N
XLogP0.23
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 58374869) is 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is Cn1c(Cc2ccc(I)cc2F)c(C(=O)NCC(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is GEFSVWXCXHFOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FIN3O5/c1-20-11(5-8-3-4-9(18)6-10(8)17)13(14(24)19-7-12(22)23)15(25)21(2)16(20)26/h3-4,6H,5,7H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 475.21 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 58374869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).