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

C11H17N5O2 — CID 21473745

IUPACtert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N)nc(N)c21
InChIInChI=1S/C11H17N5O2/c1-11(2,3)18-10(17)16-5-4-6-7(16)8(12)15-9(13)14-6/h4-5H2,1-3H3,(H4,12,13,14,15)
InChIKeyMGZCTASYYGPLOX-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.94
Rot. Bonds

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

tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate (PubChem CID 21473745) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate
PubChem CID21473745
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Nametert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N)nc(N)c21
InChIInChI=1S/C11H17N5O2/c1-11(2,3)18-10(17)16-5-4-6-7(16)8(12)15-9(13)14-6/h4-5H2,1-3H3,(H4,12,13,14,15)
InChIKeyMGZCTASYYGPLOX-UHFFFAOYSA-N
XLogP0.94
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate (CID 21473745) is tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(N)nc(N)c21.
What is the InChIKey of tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate?
The InChIKey is MGZCTASYYGPLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-11(2,3)18-10(17)16-5-4-6-7(16)8(12)15-9(13)14-6/h4-5H2,1-3H3,(H4,12,13,14,15).
What are the key properties of tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate?
tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-diamino-6,7-dihydropyrrolo[3,2-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 21473745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).