2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C21H19N3O2S — CID 95921024

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C21H19N3O2S/c1-14-11-18-19(22-14)20(25)24(16-8-4-3-5-9-16)21(23-18)27-13-15-7-6-10-17(12-15)26-2/h3-12,22H,13H2,1-2H3
InChIKeyHLCOPUYPSHPTIK-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.32
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95921024) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95921024
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C21H19N3O2S/c1-14-11-18-19(22-14)20(25)24(16-8-4-3-5-9-16)21(23-18)27-13-15-7-6-10-17(12-15)26-2/h3-12,22H,13H2,1-2H3
InChIKeyHLCOPUYPSHPTIK-UHFFFAOYSA-N
XLogP4.32
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185334
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921313
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182409
N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363949
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2114434
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369929
2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921311
2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920905

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95921024) is 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is COc1cccc(CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is HLCOPUYPSHPTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-11-18-19(22-14)20(25)24(16-8-4-3-5-9-16)21(23-18)27-13-15-7-6-10-17(12-15)26-2/h3-12,22H,13H2,1-2H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95921024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).