4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile

C14H9F4N3O2 — CID 19039307

IUPAC4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2ccc(C#N)cc2F)c1=O
InChIInChI=1S/C14H9F4N3O2/c1-7-11(14(16,17)18)20(2)13(23)21(12(7)22)10-4-3-8(6-19)5-9(10)15/h3-5H,1-2H3
InChIKeyLKLOWAUPKCIJLP-UHFFFAOYSA-N
MW327.24 g/mol
LogP1.87
Rot. Bonds1

About 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile

4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile (PubChem CID 19039307) has the molecular formula C14H9F4N3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile
PubChem CID19039307
Molecular FormulaC14H9F4N3O2
Molecular Weight327.24 g/mol
Exact Mass327.06
IUPAC Name4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2ccc(C#N)cc2F)c1=O
InChIInChI=1S/C14H9F4N3O2/c1-7-11(14(16,17)18)20(2)13(23)21(12(7)22)10-4-3-8(6-19)5-9(10)15/h3-5H,1-2H3
InChIKeyLKLOWAUPKCIJLP-UHFFFAOYSA-N
XLogP1.87
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile (CID 19039307) is 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile is Cc1c(C(F)(F)F)n(C)c(=O)n(-c2ccc(C#N)cc2F)c1=O.
What is the InChIKey of 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is LKLOWAUPKCIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2/c1-7-11(14(16,17)18)20(2)13(23)21(12(7)22)10-4-3-8(6-19)5-9(10)15/h3-5H,1-2H3.
What are the key properties of 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile?
4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 327.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 19039307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).