tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C12H17N3O4S — CID 18442821

IUPACtert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(S(C)(=O)=O)nc2C1
InChIInChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3
InChIKeyOWHKZXFLURWFDL-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.13
Rot. Bonds1

About tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 18442821) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID18442821
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nametert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(S(C)(=O)=O)nc2C1
InChIInChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3
InChIKeyOWHKZXFLURWFDL-UHFFFAOYSA-N
XLogP1.13
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 18442821) is tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(S(C)(=O)=O)nc2C1.
What is the InChIKey of tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is OWHKZXFLURWFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3.
What are the key properties of tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 18442821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).