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

C11H15ClN4O2 — CID 46864163

IUPACtert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(N)nc(Cl)c2C1
InChIInChI=1S/C11H15ClN4O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h4-5H2,1-3H3,(H2,13,14,15)
InChIKeyGTCQQMZPEMELPZ-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.96
Rot. Bonds

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

tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 46864163) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID46864163
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Nametert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(N)nc(Cl)c2C1
InChIInChI=1S/C11H15ClN4O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h4-5H2,1-3H3,(H2,13,14,15)
InChIKeyGTCQQMZPEMELPZ-UHFFFAOYSA-N
XLogP1.96
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 46864163) is tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(N)nc(Cl)c2C1.
What is the InChIKey of tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is GTCQQMZPEMELPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h4-5H2,1-3H3,(H2,13,14,15).
What are the key properties of tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 270.72 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46864163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).