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

C12H14N4O2 — CID 18442819

IUPACtert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(C#N)nc2C1
InChIInChI=1S/C12H14N4O2/c1-12(2,3)18-11(17)16-6-8-5-14-10(4-13)15-9(8)7-16/h5H,6-7H2,1-3H3
InChIKeyYRJMOLPRUOARMU-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.60
Rot. Bonds

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

tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 18442819) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID18442819
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nametert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(C#N)nc2C1
InChIInChI=1S/C12H14N4O2/c1-12(2,3)18-11(17)16-6-8-5-14-10(4-13)15-9(8)7-16/h5H,6-7H2,1-3H3
InChIKeyYRJMOLPRUOARMU-UHFFFAOYSA-N
XLogP1.60
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-acetyl-2-tert-butyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56745332
2,2-dimethyl-1-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)propan-1-one
CID 71805746
6-tert-butyl 2-methyl 5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate
CID 18442820
Tert-butyl 2-(methylsulfonyl)-5H-pyrrolo[3,4-D]pyrimidine-6(7H)-carboxylate
CID 18442821
Tert-butyl 2-(methylthio)-5H-pyrrolo[3,4-D]pyrimidine-6(7H)-carboxylate
CID 18442822
tert-butyl 4-Chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 56924366
tert-butyl 2-chloro-5H,6H,7H-pyrrolo(3,4-d)pyrimidine-6-carboxylate
CID 66570699
N-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]acetamide
CID 56738945
2-tert-butyl-6-(2-methoxy-2-methylpropanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56739967
N-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-2-methylpropanamide
CID 56740037
N-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-3-oxopropyl]acetamide
CID 56741666
2-ethyl-6-(methoxyacetyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56750850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 18442819) is tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(C#N)nc2C1.
What is the InChIKey of tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is YRJMOLPRUOARMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-12(2,3)18-11(17)16-6-8-5-14-10(4-13)15-9(8)7-16/h5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 18442819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).