3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile

C19H12BrClFN3O3S — CID 86575295

IUPAC3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cn3cc(CO)c(=O)[nH]c3=S)c2F)c1
InChIInChI=1S/C19H12BrClFN3O3S/c20-15-2-1-11(7-25-8-12(9-26)18(27)24-19(25)29)16(22)17(15)28-14-4-10(6-23)3-13(21)5-14/h1-5,8,26H,7,9H2,(H,24,27,29)
InChIKeyNXFVAXUYEUDEET-UHFFFAOYSA-N
MW496.75 g/mol
LogP4.67
Rot. Bonds5

About 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile

3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile (PubChem CID 86575295) has the molecular formula C19H12BrClFN3O3S and a molecular weight of 496.75 g/mol. Its IUPAC name is 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile
PubChem CID86575295
Molecular FormulaC19H12BrClFN3O3S
Molecular Weight496.75 g/mol
Exact Mass494.95
IUPAC Name3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cn3cc(CO)c(=O)[nH]c3=S)c2F)c1
InChIInChI=1S/C19H12BrClFN3O3S/c20-15-2-1-11(7-25-8-12(9-26)18(27)24-19(25)29)16(22)17(15)28-14-4-10(6-23)3-13(21)5-14/h1-5,8,26H,7,9H2,(H,24,27,29)
InChIKeyNXFVAXUYEUDEET-UHFFFAOYSA-N
XLogP4.67
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxo-1,2-dihydropyrimidine-2-sulfonic acid
CID 151876657
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
2-[5-bromo-4-(3-chloro-5-cyanophenoxy)-3-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 59225766
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile (CID 86575295) is 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cn3cc(CO)c(=O)[nH]c3=S)c2F)c1.
What is the InChIKey of 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile?
The InChIKey is NXFVAXUYEUDEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClFN3O3S/c20-15-2-1-11(7-25-8-12(9-26)18(27)24-19(25)29)16(22)17(15)28-14-4-10(6-23)3-13(21)5-14/h1-5,8,26H,7,9H2,(H,24,27,29).
What are the key properties of 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile?
3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile has a molecular weight of 496.75 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 86575295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).