3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H12ClF4N3O4 — CID 18717332

IUPAC3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOOCc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H12ClF4N3O4/c1-3-25-26-6-9-7(15)4-8(16)12(20-9)22-11(23)5-10(14(17,18)19)21(2)13(22)24/h4-5H,3,6H2,1-2H3
InChIKeyDYGVXWIIWPMUGS-UHFFFAOYSA-N
MW397.71 g/mol
LogP2.21
Rot. Bonds5

About 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18717332) has the molecular formula C14H12ClF4N3O4 and a molecular weight of 397.71 g/mol. Its IUPAC name is 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18717332
Molecular FormulaC14H12ClF4N3O4
Molecular Weight397.71 g/mol
Exact Mass397.05
IUPAC Name3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOOCc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H12ClF4N3O4/c1-3-25-26-6-9-7(15)4-8(16)12(20-9)22-11(23)5-10(14(17,18)19)21(2)13(22)24/h4-5H,3,6H2,1-2H3
InChIKeyDYGVXWIIWPMUGS-UHFFFAOYSA-N
XLogP2.21
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.71
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18717332) is 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCOOCc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is DYGVXWIIWPMUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF4N3O4/c1-3-25-26-6-9-7(15)4-8(16)12(20-9)22-11(23)5-10(14(17,18)19)21(2)13(22)24/h4-5H,3,6H2,1-2H3.
What are the key properties of 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 397.71 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-(ethylperoxymethyl)-3-fluoro-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18717332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).