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

C13H6Cl2F3N3O2 — CID 15375982

IUPAC2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C#N)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C13H6Cl2F3N3O2/c1-20-10(13(16,17)18)4-11(22)21(12(20)23)9-2-6(5-19)7(14)3-8(9)15/h2-4H,1H3
InChIKeyXLUWUJYPRRXJGA-UHFFFAOYSA-N
MW364.11 g/mol
LogP2.73
Rot. Bonds1

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

2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 15375982) has the molecular formula C13H6Cl2F3N3O2 and a molecular weight of 364.11 g/mol. Its IUPAC name is 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID15375982
Molecular FormulaC13H6Cl2F3N3O2
Molecular Weight364.11 g/mol
Exact Mass362.98
IUPAC Name2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C#N)c(Cl)cc2Cl)c1=O
InChIInChI=1S/C13H6Cl2F3N3O2/c1-20-10(13(16,17)18)4-11(22)21(12(20)23)9-2-6(5-19)7(14)3-8(9)15/h2-4H,1H3
InChIKeyXLUWUJYPRRXJGA-UHFFFAOYSA-N
XLogP2.73
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 15375982) is 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C#N)c(Cl)cc2Cl)c1=O.
What is the InChIKey of 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is XLUWUJYPRRXJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3N3O2/c1-20-10(13(16,17)18)4-11(22)21(12(20)23)9-2-6(5-19)7(14)3-8(9)15/h2-4H,1H3.
What are the key properties of 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 364.11 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 15375982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).