5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione

C11H13F3N2O3 — CID 115523017

IUPAC5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCCCC(F)(F)F)c1=O
InChIInChI=1S/C11H13F3N2O3/c1-7(17)8-6-15-10(19)16(9(8)18)5-3-2-4-11(12,13)14/h6H,2-5H2,1H3,(H,15,19)
InChIKeyPDWFLPWVQXEXKC-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.47
Rot. Bonds5

About 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione (PubChem CID 115523017) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione
PubChem CID115523017
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCCCC(F)(F)F)c1=O
InChIInChI=1S/C11H13F3N2O3/c1-7(17)8-6-15-10(19)16(9(8)18)5-3-2-4-11(12,13)14/h6H,2-5H2,1H3,(H,15,19)
InChIKeyPDWFLPWVQXEXKC-UHFFFAOYSA-N
XLogP1.47
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.47
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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Related Compounds

5-Acetyluracil
CID 234581
5-Acetyl-1-nonylpyrimidine-2,4-dione
CID 1815215
5-Acetyl-1-octylpyrimidine-2,4-dione
CID 5090858
5-Acetyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 71755660
5-acetyl-1-methyl-2,4(1H,3H)-pyrimidinedione
CID 1483607
5-hydroxy-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 33677178
6-Amino-1,3-dimethyl-5-(2,2,2-trifluoroacetyl)pyrimidine-2,4-dione
CID 320022
6-amino-1-propyl-5-(trifluoroacetyl)pyrimidine-2,4(1H,3H)-dione
CID 2402663
1-Pentyl-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 58994235
5-(2-fluoroacetyl)-1H-pyrimidine-2,4-dione
CID 141083917
3-hexyl-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 166946445
5-Acetyl-3-ethylpyrimidine-2,4(1h,3h)-dione
CID 80643763

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione (CID 115523017) is 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CCCCC(F)(F)F)c1=O.
What is the InChIKey of 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione?
The InChIKey is PDWFLPWVQXEXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-7(17)8-6-15-10(19)16(9(8)18)5-3-2-4-11(12,13)14/h6H,2-5H2,1H3,(H,15,19).
What are the key properties of 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione has a molecular weight of 278.23 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 115523017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).