3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile

C15H8F3N3O3 — CID 21131819

IUPAC3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2coc3ccc(C#N)cc23)c1=O
InChIInChI=1S/C15H8F3N3O3/c1-20-12(15(16,17)18)5-13(22)21(14(20)23)10-7-24-11-3-2-8(6-19)4-9(10)11/h2-5,7H,1H3
InChIKeyGCSMZEKLRTVUGY-UHFFFAOYSA-N
MW335.24 g/mol
LogP2.17
Rot. Bonds1

About 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile

3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile (PubChem CID 21131819) has the molecular formula C15H8F3N3O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile
PubChem CID21131819
Molecular FormulaC15H8F3N3O3
Molecular Weight335.24 g/mol
Exact Mass335.05
IUPAC Name3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2coc3ccc(C#N)cc23)c1=O
InChIInChI=1S/C15H8F3N3O3/c1-20-12(15(16,17)18)5-13(22)21(14(20)23)10-7-24-11-3-2-8(6-19)4-9(10)11/h2-5,7H,1H3
InChIKeyGCSMZEKLRTVUGY-UHFFFAOYSA-N
XLogP2.17
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile?
The IUPAC name of 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile (CID 21131819) is 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile?
The canonical SMILES for 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2coc3ccc(C#N)cc23)c1=O.
What is the InChIKey of 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile?
The InChIKey is GCSMZEKLRTVUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O3/c1-20-12(15(16,17)18)5-13(22)21(14(20)23)10-7-24-11-3-2-8(6-19)4-9(10)11/h2-5,7H,1H3.
What are the key properties of 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile?
3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile has a molecular weight of 335.24 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 21131819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).