2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H19F3N4O — CID 136741414

IUPAC2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H19F3N4O/c1-2-3-4-19-5-7-20(8-6-19)12-17-10(13(14,15)16)9-11(21)18-12/h9H,2-8H2,1H3,(H,17,18,21)
InChIKeyBPXVDUMUUOZFRE-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.71
Rot. Bonds4

About 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741414) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741414
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H19F3N4O/c1-2-3-4-19-5-7-20(8-6-19)12-17-10(13(14,15)16)9-11(21)18-12/h9H,2-8H2,1H3,(H,17,18,21)
InChIKeyBPXVDUMUUOZFRE-UHFFFAOYSA-N
XLogP1.71
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741414) is 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCCCN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BPXVDUMUUOZFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-2-3-4-19-5-7-20(8-6-19)12-17-10(13(14,15)16)9-11(21)18-12/h9H,2-8H2,1H3,(H,17,18,21).
What are the key properties of 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 304.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).