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

C8H10F3N3O — CID 61226910

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C(CN)C(F)(F)F)cn1
InChIInChI=1S/C8H10F3N3O/c1-5-2-7(15)14(4-13-5)6(3-12)8(9,10)11/h2,4,6H,3,12H2,1H3
InChIKeySAGXVGFULYYYMS-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.61
Rot. Bonds2

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

3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one (PubChem CID 61226910) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one
PubChem CID61226910
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C(CN)C(F)(F)F)cn1
InChIInChI=1S/C8H10F3N3O/c1-5-2-7(15)14(4-13-5)6(3-12)8(9,10)11/h2,4,6H,3,12H2,1H3
InChIKeySAGXVGFULYYYMS-UHFFFAOYSA-N
XLogP0.61
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Aminoethyl)-6-methyl-3,4-dihydropyrimidin-4-one dihydrochloride
CID 137951229
3-Pentan-3-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510762
3-Propan-2-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510775
3-Propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510786
3-[(E)-but-2-enyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 21510801
3-But-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 54128429
3-(2,2-Difluoroethyl)-6-methylpyrimidin-4-one
CID 127012678
Ethane;3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141927765
3-[(6-oxo-1H-pyrazin-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 153965788
3-(2-Aminoethyl)-6-methylpyrimidin-4-one
CID 33676427
6-Methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 62564467
3-(3-Amino-1,1,1-trifluoropropan-2-yl)pyrimidin-4-one
CID 63768285

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one (CID 61226910) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one is Cc1cc(=O)n(C(CN)C(F)(F)F)cn1.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one?
The InChIKey is SAGXVGFULYYYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c1-5-2-7(15)14(4-13-5)6(3-12)8(9,10)11/h2,4,6H,3,12H2,1H3.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-6-methylpyrimidin-4-one has a molecular weight of 221.18 g/mol, XLogP of 0.61, 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)-6-methylpyrimidin-4-one is sourced from PubChem (CID 61226910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).