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

C10H14F3N3O — CID 43753201

IUPAC1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(C(CCN)C(F)(F)F)c(=O)n1
InChIInChI=1S/C10H14F3N3O/c1-6-5-7(2)16(9(17)15-6)8(3-4-14)10(11,12)13/h5,8H,3-4,14H2,1-2H3
InChIKeyBSOKUUNSNKGZGK-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.31
Rot. Bonds3

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

1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one (PubChem CID 43753201) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one
PubChem CID43753201
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(C(CCN)C(F)(F)F)c(=O)n1
InChIInChI=1S/C10H14F3N3O/c1-6-5-7(2)16(9(17)15-6)8(3-4-14)10(11,12)13/h5,8H,3-4,14H2,1-2H3
InChIKeyBSOKUUNSNKGZGK-UHFFFAOYSA-N
XLogP1.31
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Amino-1,1,1-trifluoropropan-2-yl)-4,6-dimethylpyrimidin-2-one
CID 43752778
4,6-Dimethyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one
CID 62563288
6-(2-aminoethyl)-4-(trifluoromethyl)-1H-pyrimidin-2-one
CID 83848428
6-(2-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-2-one
CID 83849648
6-(3-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-2-one
CID 83849649
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-4,6-dimethylpyrimidin-2-one
CID 103366508
2-[(4,6-Dimethyl-2-oxopyrimidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 113807871
1-(3-Aminopropyl)-4,6-dimethylpyrimidin-2-one
CID 16788264
1-(2-Aminopropyl)-4,6-dimethylpyrimidin-2-one
CID 16794315
1-(4-Aminobutyl)-4,6-dimethylpyrimidin-2-one
CID 20113355
1-[(2R)-2-aminopropyl]-4,6-dimethylpyrimidin-2-one
CID 28109569
1-[(2S)-2-aminopropyl]-4,6-dimethylpyrimidin-2-one
CID 28109571

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one (CID 43753201) is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(C(CCN)C(F)(F)F)c(=O)n1.
What is the InChIKey of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is BSOKUUNSNKGZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-6-5-7(2)16(9(17)15-6)8(3-4-14)10(11,12)13/h5,8H,3-4,14H2,1-2H3.
What are the key properties of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one?
1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 249.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 43753201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).