2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one

C22H20N4O2S — CID 6625568

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one
SMILESCOc1cccc(CSc2nc3nccnc3c(=O)n2CCc2ccccc2)c1
InChIInChI=1S/C22H20N4O2S/c1-28-18-9-5-8-17(14-18)15-29-22-25-20-19(23-11-12-24-20)21(27)26(22)13-10-16-6-3-2-4-7-16/h2-9,11-12,14H,10,13,15H2,1H3
InChIKeyIRGNJYRQMHGILK-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.73
Rot. Bonds7

About 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one

2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one (PubChem CID 6625568) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one
PubChem CID6625568
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one
SMILESCOc1cccc(CSc2nc3nccnc3c(=O)n2CCc2ccccc2)c1
InChIInChI=1S/C22H20N4O2S/c1-28-18-9-5-8-17(14-18)15-29-22-25-20-19(23-11-12-24-20)21(27)26(22)13-10-16-6-3-2-4-7-16/h2-9,11-12,14H,10,13,15H2,1H3
InChIKeyIRGNJYRQMHGILK-UHFFFAOYSA-N
XLogP3.73
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one (CID 6625568) is 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one is COc1cccc(CSc2nc3nccnc3c(=O)n2CCc2ccccc2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one?
The InChIKey is IRGNJYRQMHGILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-18-9-5-8-17(14-18)15-29-22-25-20-19(23-11-12-24-20)21(27)26(22)13-10-16-6-3-2-4-7-16/h2-9,11-12,14H,10,13,15H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one has a molecular weight of 404.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one is sourced from PubChem (CID 6625568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).