1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione

C18H17N5O3 — CID 136531169

IUPAC1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCc1cccc(-c2noc(-c3cc4c(=O)n(C)c(=O)n(C)c4n3C)n2)c1
InChIInChI=1S/C18H17N5O3/c1-10-6-5-7-11(8-10)14-19-15(26-20-14)13-9-12-16(21(13)2)22(3)18(25)23(4)17(12)24/h5-9H,1-4H3
InChIKeyMSVYPHJQCNVPLA-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.60
Rot. Bonds2

About 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione

1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 136531169) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID136531169
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCc1cccc(-c2noc(-c3cc4c(=O)n(C)c(=O)n(C)c4n3C)n2)c1
InChIInChI=1S/C18H17N5O3/c1-10-6-5-7-11(8-10)14-19-15(26-20-14)13-9-12-16(21(13)2)22(3)18(25)23(4)17(12)24/h5-9H,1-4H3
InChIKeyMSVYPHJQCNVPLA-UHFFFAOYSA-N
XLogP1.60
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
3-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 75527889
3-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 2237693
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
CID 94069176
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)isoquinolin-1-one
CID 51364299
3-(3-methylphenyl)-5-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 134593682
5-(2-methoxypyrimidin-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 119103240
3-(3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62471073
6-methyl-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-propylquinolin-4-one
CID 51364450
5-[2-(furan-2-yl)phenyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 168526202

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 136531169) is 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione is Cc1cccc(-c2noc(-c3cc4c(=O)n(C)c(=O)n(C)c4n3C)n2)c1.
What is the InChIKey of 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MSVYPHJQCNVPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-10-6-5-7-11(8-10)14-19-15(26-20-14)13-9-12-16(21(13)2)22(3)18(25)23(4)17(12)24/h5-9H,1-4H3.
What are the key properties of 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione?
1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 351.37 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 136531169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).