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

C14H22F3N5O — CID 136741344

IUPAC2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCN1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H22F3N5O/c1-2-21-6-8-22(9-7-21)5-3-4-18-13-19-11(14(15,16)17)10-12(23)20-13/h10H,2-9H2,1H3,(H2,18,19,20,23)
InChIKeyWQLDCMYEZHDERQ-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.23
Rot. Bonds6

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

2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741344) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741344
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCN1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H22F3N5O/c1-2-21-6-8-22(9-7-21)5-3-4-18-13-19-11(14(15,16)17)10-12(23)20-13/h10H,2-9H2,1H3,(H2,18,19,20,23)
InChIKeyWQLDCMYEZHDERQ-UHFFFAOYSA-N
XLogP1.23
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.23
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-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741344) is 2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCN1CCN(CCCNc2nc(C(F)(F)F)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is WQLDCMYEZHDERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-2-21-6-8-22(9-7-21)5-3-4-18-13-19-11(14(15,16)17)10-12(23)20-13/h10H,2-9H2,1H3,(H2,18,19,20,23).
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 333.36 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).