4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one

C16H19FN6O — CID 126840330

IUPAC4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
SMILESO=C1CN(CCCNc2ncnc(-c3cccc(F)c3)n2)CCN1
InChIInChI=1S/C16H19FN6O/c17-13-4-1-3-12(9-13)15-20-11-21-16(22-15)19-5-2-7-23-8-6-18-14(24)10-23/h1,3-4,9,11H,2,5-8,10H2,(H,18,24)(H,19,20,21,22)
InChIKeyDVFQWBDHVVVLEL-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.91
Rot. Bonds6

About 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one

4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one (PubChem CID 126840330) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
PubChem CID126840330
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one
SMILESO=C1CN(CCCNc2ncnc(-c3cccc(F)c3)n2)CCN1
InChIInChI=1S/C16H19FN6O/c17-13-4-1-3-12(9-13)15-20-11-21-16(22-15)19-5-2-7-23-8-6-18-14(24)10-23/h1,3-4,9,11H,2,5-8,10H2,(H,18,24)(H,19,20,21,22)
InChIKeyDVFQWBDHVVVLEL-UHFFFAOYSA-N
XLogP0.91
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?
The IUPAC name of 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one (CID 126840330) is 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?
The canonical SMILES for 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one is O=C1CN(CCCNc2ncnc(-c3cccc(F)c3)n2)CCN1.
What is the InChIKey of 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?
The InChIKey is DVFQWBDHVVVLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O/c17-13-4-1-3-12(9-13)15-20-11-21-16(22-15)19-5-2-7-23-8-6-18-14(24)10-23/h1,3-4,9,11H,2,5-8,10H2,(H,18,24)(H,19,20,21,22).
What are the key properties of 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one?
4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one has a molecular weight of 330.37 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]propyl]piperazin-2-one is sourced from PubChem (CID 126840330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).