2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one

C21H17FN4OS — CID 22518637

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
SMILESCc1ccc(Cn2c(SCc3cccc(F)c3)nc3nccnc3c2=O)cc1
InChIInChI=1S/C21H17FN4OS/c1-14-5-7-15(8-6-14)12-26-20(27)18-19(24-10-9-23-18)25-21(26)28-13-16-3-2-4-17(22)11-16/h2-11H,12-13H2,1H3
InChIKeyORXGICNVGGKZQE-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.97
Rot. Bonds5

About 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one (PubChem CID 22518637) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
PubChem CID22518637
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
SMILESCc1ccc(Cn2c(SCc3cccc(F)c3)nc3nccnc3c2=O)cc1
InChIInChI=1S/C21H17FN4OS/c1-14-5-7-15(8-6-14)12-26-20(27)18-19(24-10-9-23-18)25-21(26)28-13-16-3-2-4-17(22)11-16/h2-11H,12-13H2,1H3
InChIKeyORXGICNVGGKZQE-UHFFFAOYSA-N
XLogP3.97
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518654
2-ethylsulfanyl-3-[2-(3-fluorophenyl)ethyl]pteridin-4-one
CID 146271715
2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890588
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one
CID 22518483
2-[(4-chlorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)pteridin-4-one
CID 22518403
2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one
CID 22518587
4-[(3-fluorophenyl)methylsulfanyl]-5-[(4-propan-2-ylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770241
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one
CID 22518538
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 22518535
2-ethylsulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271710

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one (CID 22518637) is 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one is Cc1ccc(Cn2c(SCc3cccc(F)c3)nc3nccnc3c2=O)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one?
The InChIKey is ORXGICNVGGKZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS/c1-14-5-7-15(8-6-14)12-26-20(27)18-19(24-10-9-23-18)25-21(26)28-13-16-3-2-4-17(22)11-16/h2-11H,12-13H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one has a molecular weight of 392.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one is sourced from PubChem (CID 22518637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).