2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C20H14FN3O3S — CID 155817060

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCC(=O)c3ccc(F)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H14FN3O3S/c1-27-15-8-4-13(5-9-15)18-16(10-22)19(26)24-20(23-18)28-11-17(25)12-2-6-14(21)7-3-12/h2-9H,11H2,1H3,(H,23,24,26)
InChIKeyXHOJICMEGYNGPZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 155817060) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID155817060
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCC(=O)c3ccc(F)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H14FN3O3S/c1-27-15-8-4-13(5-9-15)18-16(10-22)19(26)24-20(23-18)28-11-17(25)12-2-6-14(21)7-3-12/h2-9H,11H2,1H3,(H,23,24,26)
InChIKeyXHOJICMEGYNGPZ-UHFFFAOYSA-N
XLogP3.43
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 155817060) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCC(=O)c3ccc(F)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is XHOJICMEGYNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c1-27-15-8-4-13(5-9-15)18-16(10-22)19(26)24-20(23-18)28-11-17(25)12-2-6-14(21)7-3-12/h2-9H,11H2,1H3,(H,23,24,26).
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 395.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 155817060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).