5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one

C13H16F4N4O2 — CID 154853889

IUPAC5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F
InChIInChI=1S/C13H16F4N4O2/c1-8-10(14)11(23)19-12(18-8)21-6-4-20(5-7-21)9(22)2-3-13(15,16)17/h2-7H2,1H3,(H,18,19,23)
InChIKeyZATFPFGJBXHLHG-UHFFFAOYSA-N
MW336.29 g/mol
LogP1.21
Rot. Bonds3

About 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one

5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 154853889) has the molecular formula C13H16F4N4O2 and a molecular weight of 336.29 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID154853889
Molecular FormulaC13H16F4N4O2
Molecular Weight336.29 g/mol
Exact Mass336.12
IUPAC Name5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F
InChIInChI=1S/C13H16F4N4O2/c1-8-10(14)11(23)19-12(18-8)21-6-4-20(5-7-21)9(22)2-3-13(15,16)17/h2-7H2,1H3,(H,18,19,23)
InChIKeyZATFPFGJBXHLHG-UHFFFAOYSA-N
XLogP1.21
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 154853889) is 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one is Cc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F.
What is the InChIKey of 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ZATFPFGJBXHLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N4O2/c1-8-10(14)11(23)19-12(18-8)21-6-4-20(5-7-21)9(22)2-3-13(15,16)17/h2-7H2,1H3,(H,18,19,23).
What are the key properties of 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one?
5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 336.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154853889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).