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

C21H17F2N3OS — CID 95921311

IUPAC2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(F)c(F)c3)nc3cc(C)[nH]c3c2=O)cc1
InChIInChI=1S/C21H17F2N3OS/c1-12-3-6-15(7-4-12)26-20(27)19-18(9-13(2)24-19)25-21(26)28-11-14-5-8-16(22)17(23)10-14/h3-10,24H,11H2,1-2H3
InChIKeyWNOPUMJBASSNME-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.90
Rot. Bonds4

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

2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95921311) has the molecular formula C21H17F2N3OS and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95921311
Molecular FormulaC21H17F2N3OS
Molecular Weight397.45 g/mol
Exact Mass397.11
IUPAC Name2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(F)c(F)c3)nc3cc(C)[nH]c3c2=O)cc1
InChIInChI=1S/C21H17F2N3OS/c1-12-3-6-15(7-4-12)26-20(27)19-18(9-13(2)24-19)25-21(26)28-11-14-5-8-16(22)17(23)10-14/h3-10,24H,11H2,1-2H3
InChIKeyWNOPUMJBASSNME-UHFFFAOYSA-N
XLogP4.90
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921313
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927316
N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927333
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364009
N-(2,5-dimethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363982
N-[(2,4-difluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364060
3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921071
N-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363945
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369935

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95921311) is 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(SCc3ccc(F)c(F)c3)nc3cc(C)[nH]c3c2=O)cc1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is WNOPUMJBASSNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3OS/c1-12-3-6-15(7-4-12)26-20(27)19-18(9-13(2)24-19)25-21(26)28-11-14-5-8-16(22)17(23)10-14/h3-10,24H,11H2,1-2H3.
What are the key properties of 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 397.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95921311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).