6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one

C14H9F5N2O2S — CID 135449538

IUPAC6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCc2c(F)c(F)c(F)c(F)c2F)nc(O)cc1=O
InChIInChI=1S/C14H9F5N2O2S/c1-2-3-21-8(23)4-7(22)20-14(21)24-5-6-9(15)11(17)13(19)12(18)10(6)16/h2,4,22H,1,3,5H2
InChIKeyHOKCLUYKELKXSI-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.12
Rot. Bonds5

About 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one

6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one (PubChem CID 135449538) has the molecular formula C14H9F5N2O2S and a molecular weight of 364.30 g/mol. Its IUPAC name is 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one
PubChem CID135449538
Molecular FormulaC14H9F5N2O2S
Molecular Weight364.30 g/mol
Exact Mass364.03
IUPAC Name6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCc2c(F)c(F)c(F)c(F)c2F)nc(O)cc1=O
InChIInChI=1S/C14H9F5N2O2S/c1-2-3-21-8(23)4-7(22)20-14(21)24-5-6-9(15)11(17)13(19)12(18)10(6)16/h2,4,22H,1,3,5H2
InChIKeyHOKCLUYKELKXSI-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one (CID 135449538) is 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCc2c(F)c(F)c(F)c(F)c2F)nc(O)cc1=O.
What is the InChIKey of 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one?
The InChIKey is HOKCLUYKELKXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5N2O2S/c1-2-3-21-8(23)4-7(22)20-14(21)24-5-6-9(15)11(17)13(19)12(18)10(6)16/h2,4,22H,1,3,5H2.
What are the key properties of 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one?
6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one has a molecular weight of 364.30 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135449538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).