tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C13H19N3O3 — CID 137308012

IUPACtert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19N3O3/c1-5-10-14-9-7-16(6-8(9)11(17)15-10)12(18)19-13(2,3)4/h5-7H2,1-4H3,(H,14,15,17)
InChIKeyJGUOHRHZCRCZLR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.58
Rot. Bonds1

About tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 137308012) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID137308012
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19N3O3/c1-5-10-14-9-7-16(6-8(9)11(17)15-10)12(18)19-13(2,3)4/h5-7H2,1-4H3,(H,14,15,17)
InChIKeyJGUOHRHZCRCZLR-UHFFFAOYSA-N
XLogP1.58
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 137308012) is tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is JGUOHRHZCRCZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-5-10-14-9-7-16(6-8(9)11(17)15-10)12(18)19-13(2,3)4/h5-7H2,1-4H3,(H,14,15,17).
What are the key properties of tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137308012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).