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

C10H11F3N2O3 — CID 114129735

IUPAC5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(C(C)CC(F)(F)F)c1=O
InChIInChI=1S/C10H11F3N2O3/c1-5(3-10(11,12)13)15-8(17)7(6(2)16)4-14-9(15)18/h4-5H,3H2,1-2H3,(H,14,18)
InChIKeyXKIJEUNCAOYUMS-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.25
Rot. Bonds3

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

5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione (PubChem CID 114129735) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione
PubChem CID114129735
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(C(C)CC(F)(F)F)c1=O
InChIInChI=1S/C10H11F3N2O3/c1-5(3-10(11,12)13)15-8(17)7(6(2)16)4-14-9(15)18/h4-5H,3H2,1-2H3,(H,14,18)
InChIKeyXKIJEUNCAOYUMS-UHFFFAOYSA-N
XLogP1.25
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetyluracil
CID 234581
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
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-(Propan-2-yl)-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 20587495
5-(2-fluoroacetyl)-1H-pyrimidine-2,4-dione
CID 141083917
5-Acetyl-3-ethylpyrimidine-2,4(1h,3h)-dione
CID 80643763
5-Ethyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidine-2,4-dione
CID 66328155
1-(3-Amino-1,1,1-trifluoropropan-2-yl)-5-ethylpyrimidine-2,4-dione
CID 66329507
5-Ethyl-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 66329539
1-(2,2-Difluoroethyl)-5-ethylpyrimidine-2,4-dione
CID 66329739

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione (CID 114129735) is 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(C(C)CC(F)(F)F)c1=O.
What is the InChIKey of 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is XKIJEUNCAOYUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-5(3-10(11,12)13)15-8(17)7(6(2)16)4-14-9(15)18/h4-5H,3H2,1-2H3,(H,14,18).
What are the key properties of 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 264.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 114129735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).