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

C17H20F3N5OS — CID 22944088

IUPAC2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one
SMILESO=c1cc[nH]c(=S)n1CCCN1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H20F3N5OS/c18-17(19,20)13-3-1-4-14(22-13)24-11-9-23(10-12-24)7-2-8-25-15(26)5-6-21-16(25)27/h1,3-6H,2,7-12H2,(H,21,27)
InChIKeyXWBJDMOTDAWACV-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.53
Rot. Bonds5

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

2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one (PubChem CID 22944088) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one
PubChem CID22944088
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one
SMILESO=c1cc[nH]c(=S)n1CCCN1CCN(c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H20F3N5OS/c18-17(19,20)13-3-1-4-14(22-13)24-11-9-23(10-12-24)7-2-8-25-15(26)5-6-21-16(25)27/h1,3-6H,2,7-12H2,(H,21,27)
InChIKeyXWBJDMOTDAWACV-UHFFFAOYSA-N
XLogP2.53
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one (CID 22944088) is 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one is O=c1cc[nH]c(=S)n1CCCN1CCN(c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one?
The InChIKey is XWBJDMOTDAWACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5OS/c18-17(19,20)13-3-1-4-14(22-13)24-11-9-23(10-12-24)7-2-8-25-15(26)5-6-21-16(25)27/h1,3-6H,2,7-12H2,(H,21,27).
What are the key properties of 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one?
2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one has a molecular weight of 399.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one is sourced from PubChem (CID 22944088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).