2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C12H19N3O2S — CID 114741413

IUPAC2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC(C)c1nc(C(C)S(C)(=O)=O)nc2c1CNC2
InChIInChI=1S/C12H19N3O2S/c1-7(2)11-9-5-13-6-10(9)14-12(15-11)8(3)18(4,16)17/h7-8,13H,5-6H2,1-4H3
InChIKeyYLODWMBNCISWHF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.31
Rot. Bonds3

About 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114741413) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114741413
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC(C)c1nc(C(C)S(C)(=O)=O)nc2c1CNC2
InChIInChI=1S/C12H19N3O2S/c1-7(2)11-9-5-13-6-10(9)14-12(15-11)8(3)18(4,16)17/h7-8,13H,5-6H2,1-4H3
InChIKeyYLODWMBNCISWHF-UHFFFAOYSA-N
XLogP1.31
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114741413) is 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CC(C)c1nc(C(C)S(C)(=O)=O)nc2c1CNC2.
What is the InChIKey of 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is YLODWMBNCISWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7(2)11-9-5-13-6-10(9)14-12(15-11)8(3)18(4,16)17/h7-8,13H,5-6H2,1-4H3.
What are the key properties of 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 269.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114741413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).