2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H19F3N4O — CID 136741337

IUPAC2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCCCN2CCCCC2)[nH]1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)10-9-11(21)19-12(18-10)17-5-4-8-20-6-2-1-3-7-20/h9H,1-8H2,(H2,17,18,19,21)
InChIKeyQIXUAFSXEYYIQY-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.08
Rot. Bonds5

About 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741337) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741337
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(NCCCN2CCCCC2)[nH]1
InChIInChI=1S/C13H19F3N4O/c14-13(15,16)10-9-11(21)19-12(18-10)17-5-4-8-20-6-2-1-3-7-20/h9H,1-8H2,(H2,17,18,19,21)
InChIKeyQIXUAFSXEYYIQY-UHFFFAOYSA-N
XLogP2.08
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741337) is 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(NCCCN2CCCCC2)[nH]1.
What is the InChIKey of 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is QIXUAFSXEYYIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c14-13(15,16)10-9-11(21)19-12(18-10)17-5-4-8-20-6-2-1-3-7-20/h9H,1-8H2,(H2,17,18,19,21).
What are the key properties of 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 304.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylpropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).