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

C12H5ClF7N3O2 — CID 22619670

IUPAC3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2nc(C(F)(F)F)c(Cl)cc2F)c1=O
InChIInChI=1S/C12H5ClF7N3O2/c1-22-6(11(15,16)17)3-7(24)23(10(22)25)9-5(14)2-4(13)8(21-9)12(18,19)20/h2-3H,1H3
InChIKeyQQXXEWKLNBZQDS-UHFFFAOYSA-N
MW391.63 g/mol
LogP2.76
Rot. Bonds1

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

3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 22619670) has the molecular formula C12H5ClF7N3O2 and a molecular weight of 391.63 g/mol. Its IUPAC name is 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID22619670
Molecular FormulaC12H5ClF7N3O2
Molecular Weight391.63 g/mol
Exact Mass391.00
IUPAC Name3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2nc(C(F)(F)F)c(Cl)cc2F)c1=O
InChIInChI=1S/C12H5ClF7N3O2/c1-22-6(11(15,16)17)3-7(24)23(10(22)25)9-5(14)2-4(13)8(21-9)12(18,19)20/h2-3H,1H3
InChIKeyQQXXEWKLNBZQDS-UHFFFAOYSA-N
XLogP2.76
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 22619670) is 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2nc(C(F)(F)F)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QQXXEWKLNBZQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF7N3O2/c1-22-6(11(15,16)17)3-7(24)23(10(22)25)9-5(14)2-4(13)8(21-9)12(18,19)20/h2-3H,1H3.
What are the key properties of 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 391.63 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22619670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).