3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

C19H23N3O2S — CID 10360994

IUPAC3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCSc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1
InChIInChI=1S/C19H23N3O2S/c1-13(2)9-22-17-12-21(10-14-5-7-15(25-4)8-6-14)11-16(17)18(23)20(3)19(22)24/h5-8,11-13H,9-10H2,1-4H3
InChIKeyXHKZSZVOXFDGBG-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.93
Rot. Bonds5

About 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 10360994) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID10360994
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCSc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1
InChIInChI=1S/C19H23N3O2S/c1-13(2)9-22-17-12-21(10-14-5-7-15(25-4)8-6-14)11-16(17)18(23)20(3)19(22)24/h5-8,11-13H,9-10H2,1-4H3
InChIKeyXHKZSZVOXFDGBG-UHFFFAOYSA-N
XLogP2.93
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 10360994) is 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is CSc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is XHKZSZVOXFDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13(2)9-22-17-12-21(10-14-5-7-15(25-4)8-6-14)11-16(17)18(23)20(3)19(22)24/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 357.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10360994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).