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

C9H9F3N2O3 — CID 80643708

IUPAC5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCC(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2O3/c1-5(15)6-4-13-8(17)14(7(6)16)3-2-9(10,11)12/h4H,2-3H2,1H3,(H,13,17)
InChIKeyYTRABFZRXLCYIN-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.69
Rot. Bonds3

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

5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643708) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione
PubChem CID80643708
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCC(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2O3/c1-5(15)6-4-13-8(17)14(7(6)16)3-2-9(10,11)12/h4H,2-3H2,1H3,(H,13,17)
InChIKeyYTRABFZRXLCYIN-UHFFFAOYSA-N
XLogP0.69
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetyluracil
CID 234581
5-acetyl-1-allyl-2,4(1H,3H)-pyrimidinedione
CID 1484302
5-acetyl-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 899353
5-Acetyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 71755660
5-acetyl-1-isopentylpyrimidine-2,4(1H,3H)-dione
CID 901795
[2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl]-trimethylazanium bromide
CID 90677959
5-acetyl-1-methyl-2,4(1H,3H)-pyrimidinedione
CID 1483607
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
5-(2,2,2-Trifluoroethyl)-uracil
CID 15276929
5-(1,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
CID 19099900
1-Butyl-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 58994205

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione (CID 80643708) is 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CCC(F)(F)F)c1=O.
What is the InChIKey of 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione?
The InChIKey is YTRABFZRXLCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-5(15)6-4-13-8(17)14(7(6)16)3-2-9(10,11)12/h4H,2-3H2,1H3,(H,13,17).
What are the key properties of 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione has a molecular weight of 250.18 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).