1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

C9H11F3N2O3 — CID 55240533

IUPAC1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H11F3N2O3/c1-13-3-2-7(15)14(8(13)16)4-5-17-6-9(10,11)12/h2-3H,4-6H2,1H3
InChIKeyDDJNLENPXMBZSV-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.13
Rot. Bonds4

About 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 55240533) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
PubChem CID55240533
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C9H11F3N2O3/c1-13-3-2-7(15)14(8(13)16)4-5-17-6-9(10,11)12/h2-3H,4-6H2,1H3
InChIKeyDDJNLENPXMBZSV-UHFFFAOYSA-N
XLogP0.13
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
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 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (CID 55240533) is 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is Cn1ccc(=O)n(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is DDJNLENPXMBZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-13-3-2-7(15)14(8(13)16)4-5-17-6-9(10,11)12/h2-3H,4-6H2,1H3.
What are the key properties of 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 252.19 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55240533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).