N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H18F2N4O2S — CID 50927316

IUPACN-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3cc(C)[nH]c3c2=O)cc1
InChIInChI=1S/C22H18F2N4O2S/c1-12-3-6-15(7-4-12)28-21(30)20-18(9-13(2)25-20)27-22(28)31-11-19(29)26-17-10-14(23)5-8-16(17)24/h3-10,25H,11H2,1-2H3,(H,26,29)
InChIKeySFPFUHKWRYRPNJ-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.34
Rot. Bonds5

About N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 50927316) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID50927316
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC NameN-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3cc(C)[nH]c3c2=O)cc1
InChIInChI=1S/C22H18F2N4O2S/c1-12-3-6-15(7-4-12)28-21(30)20-18(9-13(2)25-20)27-22(28)31-11-19(29)26-17-10-14(23)5-8-16(17)24/h3-10,25H,11H2,1-2H3,(H,26,29)
InChIKeySFPFUHKWRYRPNJ-UHFFFAOYSA-N
XLogP4.34
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363982
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 50927366
N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363965
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297
N-(2-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927308
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
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
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-(3-acetylphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927359
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
methyl 4-[[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51363990
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 N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 50927316) is N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3cc(C)[nH]c3c2=O)cc1.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is SFPFUHKWRYRPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-12-3-6-15(7-4-12)28-21(30)20-18(9-13(2)25-20)27-22(28)31-11-19(29)26-17-10-14(23)5-8-16(17)24/h3-10,25H,11H2,1-2H3,(H,26,29).
What are the key properties of N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 440.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 50927316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).