2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H15F3N4O — CID 136741445

IUPAC2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNCC1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)8-5-9(19)17-10(16-8)18-3-1-7(6-15)2-4-18/h5,7H,1-4,6,15H2,(H,16,17,19)
InChIKeyBDXDJWAYLGYTMX-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.96
Rot. Bonds2

About 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741445) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741445
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNCC1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)8-5-9(19)17-10(16-8)18-3-1-7(6-15)2-4-18/h5,7H,1-4,6,15H2,(H,16,17,19)
InChIKeyBDXDJWAYLGYTMX-UHFFFAOYSA-N
XLogP0.96
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Hydroxy-6-trifluoromethyl-pyrimidin-2-ylamino)-1-piperidin-1-yl-ethanone
CID 136048721
2-Piperazin-1-yl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 136103243
4-(difluoromethyl)-2-(3-ethenylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136127218
4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136487742
4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137160189
2-(4-Aminopiperidin-1-yl)-3-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 97619980
2-[(3S)-3-aminopiperidin-1-yl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 97619981
2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 97619982
2-(3-Aminopiperidin-1-yl)-3-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 102549309
N-cycloheptyl-4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carboxamide
CID 126943387
N-cyclopentyl-4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carboxamide
CID 126943388
3-Methyl-6-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 126943529

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741445) is 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is NCC1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BDXDJWAYLGYTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)8-5-9(19)17-10(16-8)18-3-1-7(6-15)2-4-18/h5,7H,1-4,6,15H2,(H,16,17,19).
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 276.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).