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

C10H13F3N2O3 — CID 64850142

IUPAC5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESCc1cn(CCCOCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H13F3N2O3/c1-7-5-15(9(17)14-8(7)16)3-2-4-18-6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,16,17)
InChIKeyBTWLKHDJFAHDTO-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.81
Rot. Bonds5

About 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione

5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (PubChem CID 64850142) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
PubChem CID64850142
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESCc1cn(CCCOCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H13F3N2O3/c1-7-5-15(9(17)14-8(7)16)3-2-4-18-6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,16,17)
InChIKeyBTWLKHDJFAHDTO-UHFFFAOYSA-N
XLogP0.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.81
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 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (CID 64850142) is 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is Cc1cn(CCCOCC(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The InChIKey is BTWLKHDJFAHDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-7-5-15(9(17)14-8(7)16)3-2-4-18-6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,16,17).
What are the key properties of 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione has a molecular weight of 266.22 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 64850142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).