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

C12H17N3O2 — CID 46839996

IUPACtert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H17N3O2/c1-8-13-5-9-6-15(7-10(9)14-8)11(16)17-12(2,3)4/h5H,6-7H2,1-4H3
InChIKeyYXNOCWXSPOTSLB-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.04
Rot. Bonds

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

tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 46839996) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID46839996
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nametert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H17N3O2/c1-8-13-5-9-6-15(7-10(9)14-8)11(16)17-12(2,3)4/h5H,6-7H2,1-4H3
InChIKeyYXNOCWXSPOTSLB-UHFFFAOYSA-N
XLogP2.04
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 46839996) is tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is Cc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is YXNOCWXSPOTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-13-5-9-6-15(7-10(9)14-8)11(16)17-12(2,3)4/h5H,6-7H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46839996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).