2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one

C21H15FN2O3S2 — CID 59700896

IUPAC2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C(=O)C#CO)c2=O)cc1
InChIInChI=1S/C21H15FN2O3S2/c1-28-16-9-7-15(8-10-16)24-19(13-3-5-14(22)6-4-13)23-20(29-2)18(21(24)27)17(26)11-12-25/h3-10,25H,1-2H3
InChIKeyWKYNPETZBVLYDO-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.00
Rot. Bonds5

About 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one

2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one (PubChem CID 59700896) has the molecular formula C21H15FN2O3S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
PubChem CID59700896
Molecular FormulaC21H15FN2O3S2
Molecular Weight426.49 g/mol
Exact Mass426.05
IUPAC Name2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C(=O)C#CO)c2=O)cc1
InChIInChI=1S/C21H15FN2O3S2/c1-28-16-9-7-15(8-10-16)24-19(13-3-5-14(22)6-4-13)23-20(29-2)18(21(24)27)17(26)11-12-25/h3-10,25H,1-2H3
InChIKeyWKYNPETZBVLYDO-UHFFFAOYSA-N
XLogP4.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one (CID 59700896) is 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one is CSc1ccc(-n2c(-c3ccc(F)cc3)nc(SC)c(C(=O)C#CO)c2=O)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one?
The InChIKey is WKYNPETZBVLYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S2/c1-28-16-9-7-15(8-10-16)24-19(13-3-5-14(22)6-4-13)23-20(29-2)18(21(24)27)17(26)11-12-25/h3-10,25H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one?
2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one has a molecular weight of 426.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one is sourced from PubChem (CID 59700896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).