2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile

C10H10F3N3O2 — CID 113328202

IUPAC2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)3-1-2-4-16-6-7(5-14)8(17)15-9(16)18/h6H,1-4H2,(H,15,17,18)
InChIKeyBOMRDBFPDNHSCS-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.14
Rot. Bonds4

About 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile

2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile (PubChem CID 113328202) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile
PubChem CID113328202
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Name2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)3-1-2-4-16-6-7(5-14)8(17)15-9(16)18/h6H,1-4H2,(H,15,17,18)
InChIKeyBOMRDBFPDNHSCS-UHFFFAOYSA-N
XLogP1.14
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile (CID 113328202) is 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile is N#Cc1cn(CCCCC(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile?
The InChIKey is BOMRDBFPDNHSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2/c11-10(12,13)3-1-2-4-16-6-7(5-14)8(17)15-9(16)18/h6H,1-4H2,(H,15,17,18).
What are the key properties of 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile?
2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile has a molecular weight of 261.20 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-(5,5,5-trifluoropentyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 113328202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).