2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C22H17N5O2S — CID 135633454

IUPAC2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C22H17N5O2S/c1-13-7-9-15(10-8-13)20-24-17(29-27-20)12-30-22-25-18-16(14-5-3-2-4-6-14)11-23-19(18)21(28)26-22/h2-11,23H,12H2,1H3,(H,25,26,28)
InChIKeyGSEOLTNJIGGHTA-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.57
Rot. Bonds5

About 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135633454) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135633454
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C22H17N5O2S/c1-13-7-9-15(10-8-13)20-24-17(29-27-20)12-30-22-25-18-16(14-5-3-2-4-6-14)11-23-19(18)21(28)26-22/h2-11,23H,12H2,1H3,(H,25,26,28)
InChIKeyGSEOLTNJIGGHTA-UHFFFAOYSA-N
XLogP4.57
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-phenyl-2-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135633453
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2290928
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741690
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-[(2-methoxyphenyl)methyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 98485275
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135922204
4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79126709
4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417555
4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135909306
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922205
4-amino-5-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135563485

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135633454) is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is Cc1ccc(-c2noc(CSc3nc4c(-c5ccccc5)c[nH]c4c(=O)[nH]3)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is GSEOLTNJIGGHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-13-7-9-15(10-8-13)20-24-17(29-27-20)12-30-22-25-18-16(14-5-3-2-4-6-14)11-23-19(18)21(28)26-22/h2-11,23H,12H2,1H3,(H,25,26,28).
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 415.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135633454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).