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

C12H17N3O2S — CID 18442822

IUPACtert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCSc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H17N3O2S/c1-12(2,3)17-11(16)15-6-8-5-13-10(18-4)14-9(8)7-15/h5H,6-7H2,1-4H3
InChIKeyWYPNWMDBICFBAM-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.45
Rot. Bonds1

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

tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 18442822) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID18442822
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nametert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCSc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H17N3O2S/c1-12(2,3)17-11(16)15-6-8-5-13-10(18-4)14-9(8)7-15/h5H,6-7H2,1-4H3
InChIKeyWYPNWMDBICFBAM-UHFFFAOYSA-N
XLogP2.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 18442822) is tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CSc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is WYPNWMDBICFBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-12(2,3)17-11(16)15-6-8-5-13-10(18-4)14-9(8)7-15/h5H,6-7H2,1-4H3.
What are the key properties of tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 18442822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).