3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C23H25N3O2S — CID 11742146

IUPAC3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCSc1c2c(=O)n(C)c(=O)n(CC(C)C)c2cn1Cc1cccc2ccccc12
InChIInChI=1S/C23H25N3O2S/c1-15(2)12-26-19-14-25(22(29-4)20(19)21(27)24(3)23(26)28)13-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,14-15H,12-13H2,1-4H3
InChIKeyKYLFTHTUDDZHBT-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.08
Rot. Bonds5

About 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 11742146) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID11742146
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCSc1c2c(=O)n(C)c(=O)n(CC(C)C)c2cn1Cc1cccc2ccccc12
InChIInChI=1S/C23H25N3O2S/c1-15(2)12-26-19-14-25(22(29-4)20(19)21(27)24(3)23(26)28)13-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,14-15H,12-13H2,1-4H3
InChIKeyKYLFTHTUDDZHBT-UHFFFAOYSA-N
XLogP4.08
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione, 1
CID 5282551
3-methyl-1-(2-methylpropyl)-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 5282550
3-Methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10066275
1-(2-Hydroxypropyl)-3-methyl-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 5282554
1,3-Dimethyl-6-(1-naphthalenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 661179
3-Methyl-1-(2-methylpropyl)-6-(naphthalen-2-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 9975854
3,7-Dimethyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10248894
3-Ethyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10248895
3-Methyl-1-(2-methylpropyl)-6-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10360994
1-Ethyl-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10382170
1-(Cyclopropylmethyl)-3-methyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10406167
3-Methyl-1-(3-methylbutyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 44319675

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 11742146) is 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is CSc1c2c(=O)n(C)c(=O)n(CC(C)C)c2cn1Cc1cccc2ccccc12.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is KYLFTHTUDDZHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15(2)12-26-19-14-25(22(29-4)20(19)21(27)24(3)23(26)28)13-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
3-methyl-1-(2-methylpropyl)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 407.54 g/mol, XLogP of 4.08, 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)-5-methylsulfanyl-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11742146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).