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

C22H20N4O2S — CID 22518654

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
SMILESCOc1cccc(CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)c1
InChIInChI=1S/C22H20N4O2S/c1-15-6-8-16(9-7-15)13-26-21(27)19-20(24-11-10-23-19)25-22(26)29-14-17-4-3-5-18(12-17)28-2/h3-12H,13-14H2,1-2H3
InChIKeyQYPBNGVJNAOLKL-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.84
Rot. Bonds6

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

2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one (PubChem CID 22518654) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
PubChem CID22518654
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
SMILESCOc1cccc(CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)c1
InChIInChI=1S/C22H20N4O2S/c1-15-6-8-16(9-7-15)13-26-21(27)19-20(24-11-10-23-19)25-22(26)29-14-17-4-3-5-18(12-17)28-2/h3-12H,13-14H2,1-2H3
InChIKeyQYPBNGVJNAOLKL-UHFFFAOYSA-N
XLogP3.84
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[(2-Fluorophenyl)methyl]sulfanyl}-3-[(4-methoxyphenyl)methyl]-3,4-dihydropteridin-4-one
CID 22518341
N-Cyclohexyl-2-({3-[(4-methoxyphenyl)methyl]-4-oxo-3,4-dihydropteridin-2-YL}sulfanyl)butanamide
CID 16017641
3-amino-N-[(6-methoxynaphthalen-2-yl)methyl]pyrazine-2-carboxamide
CID 41831323
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 146269102
2-{[(3-Fluorophenyl)methyl]sulfanyl}-3-[(4-methoxyphenyl)methyl]-3,4-dihydropteridin-4-one
CID 22518342
2-({3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydropteridin-2-yl}sulfanyl)-N-phenylacetamide
CID 22518511
2-({3-[(2H-1,3-Benzodioxol-5-YL)methyl]-4-oxo-3,4-dihydropteridin-2-YL}sulfanyl)-N-(2-phenylethyl)acetamide
CID 22518542
3-[(4-Fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydropteridine-2,4-dione
CID 27372866
2-{[(3-Methoxyphenyl)methyl]sulfanyl}-3-(2-phenylethyl)-3,4-dihydropteridin-4-one
CID 6625568
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide
CID 6625676
N-(5-chloro-2-methoxyphenyl)-2-({3-[(4-methylphenyl)methyl]-4-oxo-3,4-dihydropteridin-2-yl}sulfanyl)acetamide
CID 6625715
1-[(2,5-Dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydropteridine-2,4-dione
CID 27372861

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one (CID 22518654) is 2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one is COc1cccc(CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one?
The InChIKey is QYPBNGVJNAOLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-6-8-16(9-7-15)13-26-21(27)19-20(24-11-10-23-19)25-22(26)29-14-17-4-3-5-18(12-17)28-2/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one has a molecular weight of 404.50 g/mol, XLogP of 3.84, 6 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-[(4-methylphenyl)methyl]pteridin-4-one is sourced from PubChem (CID 22518654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).