3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione

C14H13F2IN2O2 — CID 116790908

IUPAC3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione
SMILESCCn1cc(I)c(=O)n(CC(F)(F)c2ccccc2)c1=O
InChIInChI=1S/C14H13F2IN2O2/c1-2-18-8-11(17)12(20)19(13(18)21)9-14(15,16)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyPFXLSDOGFCUPOE-UHFFFAOYSA-N
MW406.17 g/mol
LogP2.43
Rot. Bonds4

About 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione

3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione (PubChem CID 116790908) has the molecular formula C14H13F2IN2O2 and a molecular weight of 406.17 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione
PubChem CID116790908
Molecular FormulaC14H13F2IN2O2
Molecular Weight406.17 g/mol
Exact Mass406.00
IUPAC Name3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione
SMILESCCn1cc(I)c(=O)n(CC(F)(F)c2ccccc2)c1=O
InChIInChI=1S/C14H13F2IN2O2/c1-2-18-8-11(17)12(20)19(13(18)21)9-14(15,16)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyPFXLSDOGFCUPOE-UHFFFAOYSA-N
XLogP2.43
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.17
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione?
The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione (CID 116790908) is 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione is CCn1cc(I)c(=O)n(CC(F)(F)c2ccccc2)c1=O.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione?
The InChIKey is PFXLSDOGFCUPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2IN2O2/c1-2-18-8-11(17)12(20)19(13(18)21)9-14(15,16)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione?
3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione has a molecular weight of 406.17 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethyl)-1-ethyl-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 116790908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).