2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

C17H20F3N5OS — CID 22944068

IUPAC2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1
InChIInChI=1S/C17H20F3N5OS/c18-17(19,20)13-3-1-4-14(22-13)25-10-8-24(9-11-25)7-2-12-27-16-21-6-5-15(26)23-16/h1,3-6H,2,7-12H2,(H,21,23,26)
InChIKeyOHLWOZCPDYBGGA-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.49
Rot. Bonds6

About 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 22944068) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID22944068
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1
InChIInChI=1S/C17H20F3N5OS/c18-17(19,20)13-3-1-4-14(22-13)25-10-8-24(9-11-25)7-2-12-27-16-21-6-5-15(26)23-16/h1,3-6H,2,7-12H2,(H,21,23,26)
InChIKeyOHLWOZCPDYBGGA-UHFFFAOYSA-N
XLogP2.49
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (CID 22944068) is 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1.
What is the InChIKey of 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is OHLWOZCPDYBGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5OS/c18-17(19,20)13-3-1-4-14(22-13)25-10-8-24(9-11-25)7-2-12-27-16-21-6-5-15(26)23-16/h1,3-6H,2,7-12H2,(H,21,23,26).
What are the key properties of 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 399.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 22944068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).