2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one

C18H20F3N5OS — CID 22944077

IUPAC2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1
InChIInChI=1S/C18H20F3N5OS/c19-18(20,21)14-4-3-5-15(23-14)26-11-9-25(10-12-26)8-1-2-13-28-17-22-7-6-16(27)24-17/h1-7H,8-13H2,(H,22,24,27)/b2-1+
InChIKeyFUICGWNMXVXETP-OWOJBTEDSA-N
MW411.45 g/mol
LogP2.65
Rot. Bonds6

About 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one

2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 22944077) has the molecular formula C18H20F3N5OS and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID22944077
Molecular FormulaC18H20F3N5OS
Molecular Weight411.45 g/mol
Exact Mass411.13
IUPAC Name2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1
InChIInChI=1S/C18H20F3N5OS/c19-18(20,21)14-4-3-5-15(23-14)26-11-9-25(10-12-26)8-1-2-13-28-17-22-7-6-16(27)24-17/h1-7H,8-13H2,(H,22,24,27)/b2-1+
InChIKeyFUICGWNMXVXETP-OWOJBTEDSA-N
XLogP2.65
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 22944077) is 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one is O=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1.
What is the InChIKey of 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is FUICGWNMXVXETP-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H20F3N5OS/c19-18(20,21)14-4-3-5-15(23-14)26-11-9-25(10-12-26)8-1-2-13-28-17-22-7-6-16(27)24-17/h1-7H,8-13H2,(H,22,24,27)/b2-1+.
What are the key properties of 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 411.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 22944077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).