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

C12H15F3N2O4 — CID 80501135

IUPAC5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESCC(=O)c1cn(CCCOCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C12H15F3N2O4/c1-8(18)9-6-17(11(20)16(2)10(9)19)4-3-5-21-7-12(13,14)15/h6H,3-5,7H2,1-2H3
InChIKeyJBCULSUKPWYMDK-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.72
Rot. Bonds6

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

5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (PubChem CID 80501135) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
PubChem CID80501135
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESCC(=O)c1cn(CCCOCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C12H15F3N2O4/c1-8(18)9-6-17(11(20)16(2)10(9)19)4-3-5-21-7-12(13,14)15/h6H,3-5,7H2,1-2H3
InChIKeyJBCULSUKPWYMDK-UHFFFAOYSA-N
XLogP0.72
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 899353
5-(1,1-Difluoroethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 118332950
5-acetyl-3-methyl-1-[[(3R)-oxolan-3-yl]methyl]pyrimidine-2,4-dione
CID 99848875
1,3-Dimethyl-5-(3,3,3-trifluoropropanoyl)pyrimidine-2,4-dione
CID 43161201
5-Ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 66329932
5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione
CID 80643429
5-Acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 80648659
5-Acetyl-1-(2,2-difluoroethyl)-3-methylpyrimidine-2,4-dione
CID 80649445
5-Acetyl-3-methyl-1-[2-(trifluoromethoxy)ethyl]pyrimidine-2,4-dione
CID 80649448
5-Acetyl-3-methyl-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 80649874
5-Acetyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 80649965
5-Acetyl-1-(2-fluoroethyl)-3-methylpyrimidine-2,4-dione
CID 80694434

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (CID 80501135) is 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is CC(=O)c1cn(CCCOCC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The InChIKey is JBCULSUKPWYMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-8(18)9-6-17(11(20)16(2)10(9)19)4-3-5-21-7-12(13,14)15/h6H,3-5,7H2,1-2H3.
What are the key properties of 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione has a molecular weight of 308.26 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 80501135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).