2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H13F3N2O2S — CID 136797626

IUPAC2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCCCOc2ccccc2)[nH]1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)11-9-12(20)19-13(18-11)22-8-4-7-21-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,18,19,20)
InChIKeyQUEGCTDXKCIYEJ-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.35
Rot. Bonds6

About 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136797626) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136797626
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCCCOc2ccccc2)[nH]1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)11-9-12(20)19-13(18-11)22-8-4-7-21-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,18,19,20)
InChIKeyQUEGCTDXKCIYEJ-UHFFFAOYSA-N
XLogP3.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136797626) is 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCCCOc2ccccc2)[nH]1.
What is the InChIKey of 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is QUEGCTDXKCIYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c15-14(16,17)11-9-12(20)19-13(18-11)22-8-4-7-21-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,18,19,20).
What are the key properties of 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 330.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).