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

C11H16N4O2 — CID 58478389

IUPACtert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(N)c2C1
InChIInChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-4-7-8(5-15)13-6-14-9(7)12/h6H,4-5H2,1-3H3,(H2,12,13,14)
InChIKeyZGFSOAJSURGSAF-UHFFFAOYSA-N
MW236.28 g/mol
LogP1.31
Rot. Bonds

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

tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 58478389) has the molecular formula C11H16N4O2 and a molecular weight of 236.28 g/mol. Its IUPAC name is tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID58478389
Molecular FormulaC11H16N4O2
Molecular Weight236.28 g/mol
Exact Mass236.13
IUPAC Nametert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ncnc(N)c2C1
InChIInChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-4-7-8(5-15)13-6-14-9(7)12/h6H,4-5H2,1-3H3,(H2,12,13,14)
InChIKeyZGFSOAJSURGSAF-UHFFFAOYSA-N
XLogP1.31
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 58478389) is tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ncnc(N)c2C1.
What is the InChIKey of tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is ZGFSOAJSURGSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-4-7-8(5-15)13-6-14-9(7)12/h6H,4-5H2,1-3H3,(H2,12,13,14).
What are the key properties of tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 236.28 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58478389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).