3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one

C9H12F3N3O — CID 63769503

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(C(CN)C(F)(F)F)c(C)n1
InChIInChI=1S/C9H12F3N3O/c1-5-3-8(16)15(6(2)14-5)7(4-13)9(10,11)12/h3,7H,4,13H2,1-2H3
InChIKeyWGUPONHHMOIHCG-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.92
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one

3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one (PubChem CID 63769503) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one
PubChem CID63769503
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(C(CN)C(F)(F)F)c(C)n1
InChIInChI=1S/C9H12F3N3O/c1-5-3-8(16)15(6(2)14-5)7(4-13)9(10,11)12/h3,7H,4,13H2,1-2H3
InChIKeyWGUPONHHMOIHCG-UHFFFAOYSA-N
XLogP0.92
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one (CID 63769503) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(C(CN)C(F)(F)F)c(C)n1.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is WGUPONHHMOIHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-5-3-8(16)15(6(2)14-5)7(4-13)9(10,11)12/h3,7H,4,13H2,1-2H3.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 235.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63769503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).