ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate

C15H15FIN3O4 — CID 25109867

IUPACethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H15FIN3O4/c1-4-24-14(22)11-12(19(2)15(23)20(3)13(11)21)18-10-6-5-8(17)7-9(10)16/h5-7,18H,4H2,1-3H3
InChIKeyUZLNHEDWCYRVPV-UHFFFAOYSA-N
MW447.20 g/mol
LogP1.75
Rot. Bonds4

About ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate

ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate (PubChem CID 25109867) has the molecular formula C15H15FIN3O4 and a molecular weight of 447.20 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
PubChem CID25109867
Molecular FormulaC15H15FIN3O4
Molecular Weight447.20 g/mol
Exact Mass447.01
IUPAC Nameethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H15FIN3O4/c1-4-24-14(22)11-12(19(2)15(23)20(3)13(11)21)18-10-6-5-8(17)7-9(10)16/h5-7,18H,4H2,1-3H3
InChIKeyUZLNHEDWCYRVPV-UHFFFAOYSA-N
XLogP1.75
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate (CID 25109867) is ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate is CCOC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate?
The InChIKey is UZLNHEDWCYRVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FIN3O4/c1-4-24-14(22)11-12(19(2)15(23)20(3)13(11)21)18-10-6-5-8(17)7-9(10)16/h5-7,18H,4H2,1-3H3.
What are the key properties of ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate?
ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate has a molecular weight of 447.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 25109867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).