6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione

C14H13F2IN2O3 — CID 70692426

IUPAC6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione
SMILESCCOCn1c(Cc2cc(F)cc(F)c2)c(I)c(=O)[nH]c1=O
InChIInChI=1S/C14H13F2IN2O3/c1-2-22-7-19-11(12(17)13(20)18-14(19)21)5-8-3-9(15)6-10(16)4-8/h3-4,6H,2,5,7H2,1H3,(H,18,20,21)
InChIKeyBUUHDWKIYSNFDB-UHFFFAOYSA-N
MW422.17 g/mol
LogP2.00
Rot. Bonds5

About 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione

6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione (PubChem CID 70692426) has the molecular formula C14H13F2IN2O3 and a molecular weight of 422.17 g/mol. Its IUPAC name is 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione
PubChem CID70692426
Molecular FormulaC14H13F2IN2O3
Molecular Weight422.17 g/mol
Exact Mass421.99
IUPAC Name6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione
SMILESCCOCn1c(Cc2cc(F)cc(F)c2)c(I)c(=O)[nH]c1=O
InChIInChI=1S/C14H13F2IN2O3/c1-2-22-7-19-11(12(17)13(20)18-14(19)21)5-8-3-9(15)6-10(16)4-8/h3-4,6H,2,5,7H2,1H3,(H,18,20,21)
InChIKeyBUUHDWKIYSNFDB-UHFFFAOYSA-N
XLogP2.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione 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 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione (CID 70692426) is 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione is CCOCn1c(Cc2cc(F)cc(F)c2)c(I)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione?
The InChIKey is BUUHDWKIYSNFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2IN2O3/c1-2-22-7-19-11(12(17)13(20)18-14(19)21)5-8-3-9(15)6-10(16)4-8/h3-4,6H,2,5,7H2,1H3,(H,18,20,21).
What are the key properties of 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione?
6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione has a molecular weight of 422.17 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-difluorophenyl)methyl]-1-(ethoxymethyl)-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 70692426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).