3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C11H5Cl2F4N3O2 — CID 11057435

IUPAC3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2nc(Cl)c(Cl)cc2F)c1=O
InChIInChI=1S/C11H5Cl2F4N3O2/c1-19-6(11(15,16)17)3-7(21)20(10(19)22)9-5(14)2-4(12)8(13)18-9/h2-3H,1H3
InChIKeySKEBEQUDAHQCLZ-UHFFFAOYSA-N
MW358.08 g/mol
LogP2.40
Rot. Bonds1

About 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11057435) has the molecular formula C11H5Cl2F4N3O2 and a molecular weight of 358.08 g/mol. Its IUPAC name is 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11057435
Molecular FormulaC11H5Cl2F4N3O2
Molecular Weight358.08 g/mol
Exact Mass356.97
IUPAC Name3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2nc(Cl)c(Cl)cc2F)c1=O
InChIInChI=1S/C11H5Cl2F4N3O2/c1-19-6(11(15,16)17)3-7(21)20(10(19)22)9-5(14)2-4(12)8(13)18-9/h2-3H,1H3
InChIKeySKEBEQUDAHQCLZ-UHFFFAOYSA-N
XLogP2.40
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.08
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11057435) is 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2nc(Cl)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is SKEBEQUDAHQCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F4N3O2/c1-19-6(11(15,16)17)3-7(21)20(10(19)22)9-5(14)2-4(12)8(13)18-9/h2-3H,1H3.
What are the key properties of 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 358.08 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-3-fluoro-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11057435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).