2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C19H19N5O4S — CID 95920902

IUPAC2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2noc(CSc3nc4cc(C)[nH]c4c(=O)n3C)n2)c1OC
InChIInChI=1S/C19H19N5O4S/c1-10-8-12-15(20-10)18(25)24(2)19(21-12)29-9-14-22-17(23-28-14)11-6-5-7-13(26-3)16(11)27-4/h5-8,20H,9H2,1-4H3
InChIKeyAVESLUQVLXONTF-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.93
Rot. Bonds6

About 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95920902) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95920902
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2noc(CSc3nc4cc(C)[nH]c4c(=O)n3C)n2)c1OC
InChIInChI=1S/C19H19N5O4S/c1-10-8-12-15(20-10)18(25)24(2)19(21-12)29-9-14-22-17(23-28-14)11-6-5-7-13(26-3)16(11)27-4/h5-8,20H,9H2,1-4H3
InChIKeyAVESLUQVLXONTF-UHFFFAOYSA-N
XLogP2.93
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921118
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068
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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
CID 86997511
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921033
6-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498668
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18192132
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
3-butyl-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920978
1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 53157884
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95920902) is 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is COc1cccc(-c2noc(CSc3nc4cc(C)[nH]c4c(=O)n3C)n2)c1OC.
What is the InChIKey of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is AVESLUQVLXONTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-10-8-12-15(20-10)18(25)24(2)19(21-12)29-9-14-22-17(23-28-14)11-6-5-7-13(26-3)16(11)27-4/h5-8,20H,9H2,1-4H3.
What are the key properties of 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 413.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).