2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile

C9H8F3N3O3 — CID 113225173

IUPAC2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCOCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H8F3N3O3/c10-9(11,12)5-18-2-1-15-4-6(3-13)7(16)14-8(15)17/h4H,1-2,5H2,(H,14,16,17)
InChIKeyRCCMPIAVNYPWQI-UHFFFAOYSA-N
MW263.17 g/mol
LogP-0.01
Rot. Bonds4

About 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile

2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile (PubChem CID 113225173) has the molecular formula C9H8F3N3O3 and a molecular weight of 263.17 g/mol. Its IUPAC name is 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile
PubChem CID113225173
Molecular FormulaC9H8F3N3O3
Molecular Weight263.17 g/mol
Exact Mass263.05
IUPAC Name2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCOCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H8F3N3O3/c10-9(11,12)5-18-2-1-15-4-6(3-13)7(16)14-8(15)17/h4H,1-2,5H2,(H,14,16,17)
InChIKeyRCCMPIAVNYPWQI-UHFFFAOYSA-N
XLogP-0.01
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile (CID 113225173) is 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile is N#Cc1cn(CCOCC(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile?
The InChIKey is RCCMPIAVNYPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3/c10-9(11,12)5-18-2-1-15-4-6(3-13)7(16)14-8(15)17/h4H,1-2,5H2,(H,14,16,17).
What are the key properties of 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile?
2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile has a molecular weight of 263.17 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 113225173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).