2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H20F3N5O — CID 136741334

IUPAC2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCN1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H20F3N5O/c1-20-5-7-21(8-6-20)4-2-3-17-12-18-10(13(14,15)16)9-11(22)19-12/h9H,2-8H2,1H3,(H2,17,18,19,22)
InChIKeyAZTVXSJHCAFPOM-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.84
Rot. Bonds5

About 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741334) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741334
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCN1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H20F3N5O/c1-20-5-7-21(8-6-20)4-2-3-17-12-18-10(13(14,15)16)9-11(22)19-12/h9H,2-8H2,1H3,(H2,17,18,19,22)
InChIKeyAZTVXSJHCAFPOM-UHFFFAOYSA-N
XLogP0.84
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741334) is 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CN1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is AZTVXSJHCAFPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-20-5-7-21(8-6-20)4-2-3-17-12-18-10(13(14,15)16)9-11(22)19-12/h9H,2-8H2,1H3,(H2,17,18,19,22).
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 319.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).