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

C10H13F3N2O3 — CID 55240925

IUPAC1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C10H13F3N2O3/c1-14-5-3-8(16)15(9(14)17)4-2-6-18-7-10(11,12)13/h3,5H,2,4,6-7H2,1H3
InChIKeyCXAGBHDHZHDTGQ-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.52
Rot. Bonds5

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

1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (PubChem CID 55240925) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
PubChem CID55240925
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C10H13F3N2O3/c1-14-5-3-8(16)15(9(14)17)4-2-6-18-7-10(11,12)13/h3,5H,2,4,6-7H2,1H3
InChIKeyCXAGBHDHZHDTGQ-UHFFFAOYSA-N
XLogP0.52
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.52
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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Related Compounds

1-Methyl-3-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 60734977
CID 164871564
CID 164871564
1-[1-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrimidine-2,4(1H,3H)-dione
CID 3993523
1-[(1S)-1-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrimidine-2,4-dione
CID 6991759
1-[(1R)-1-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrimidine-2,4-dione
CID 6991760
1-Ethyl-3-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 55028146
1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 55238434
1-Propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 55238821
1-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 55240533
5-Amino-1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 63799042
5-Amino-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 63799586
5-Amino-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 63799939

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (CID 55240925) is 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is Cn1ccc(=O)n(CCCOCC(F)(F)F)c1=O.
What is the InChIKey of 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The InChIKey is CXAGBHDHZHDTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-14-5-3-8(16)15(9(14)17)4-2-6-18-7-10(11,12)13/h3,5H,2,4,6-7H2,1H3.
What are the key properties of 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione has a molecular weight of 266.22 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55240925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).