5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione

C9H12F3N3O2 — CID 113326398

IUPAC5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
SMILESCn1cc(N)c(=O)n(CCCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-14-5-6(13)7(16)15(8(14)17)4-2-3-9(10,11)12/h5H,2-4,13H2,1H3
InChIKeyKZGIXBRMZASMOP-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.47
Rot. Bonds3

About 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione

5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione (PubChem CID 113326398) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
PubChem CID113326398
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
SMILESCn1cc(N)c(=O)n(CCCC(F)(F)F)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-14-5-6(13)7(16)15(8(14)17)4-2-3-9(10,11)12/h5H,2-4,13H2,1H3
InChIKeyKZGIXBRMZASMOP-UHFFFAOYSA-N
XLogP0.47
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The IUPAC name of 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione (CID 113326398) is 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione is Cn1cc(N)c(=O)n(CCCC(F)(F)F)c1=O.
What is the InChIKey of 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The InChIKey is KZGIXBRMZASMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-14-5-6(13)7(16)15(8(14)17)4-2-3-9(10,11)12/h5H,2-4,13H2,1H3.
What are the key properties of 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione has a molecular weight of 251.21 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 113326398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).