1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione

C10H12F3IN2O2 — CID 113327567

IUPAC1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
SMILESCCn1cc(I)c(=O)n(CCCC(F)(F)F)c1=O
InChIInChI=1S/C10H12F3IN2O2/c1-2-15-6-7(14)8(17)16(9(15)18)5-3-4-10(11,12)13/h6H,2-5H2,1H3
InChIKeyFYCLVYHGGRMUHE-UHFFFAOYSA-N
MW376.12 g/mol
LogP1.98
Rot. Bonds4

About 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione

1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione (PubChem CID 113327567) has the molecular formula C10H12F3IN2O2 and a molecular weight of 376.12 g/mol. Its IUPAC name is 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
PubChem CID113327567
Molecular FormulaC10H12F3IN2O2
Molecular Weight376.12 g/mol
Exact Mass375.99
IUPAC Name1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
SMILESCCn1cc(I)c(=O)n(CCCC(F)(F)F)c1=O
InChIInChI=1S/C10H12F3IN2O2/c1-2-15-6-7(14)8(17)16(9(15)18)5-3-4-10(11,12)13/h6H,2-5H2,1H3
InChIKeyFYCLVYHGGRMUHE-UHFFFAOYSA-N
XLogP1.98
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 51.98
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 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione (CID 113327567) is 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione is CCn1cc(I)c(=O)n(CCCC(F)(F)F)c1=O.
What is the InChIKey of 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The InChIKey is FYCLVYHGGRMUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3IN2O2/c1-2-15-6-7(14)8(17)16(9(15)18)5-3-4-10(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione has a molecular weight of 376.12 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 113327567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).