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

C13H19N3O3 — CID 137308014

IUPACtert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)C(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19N3O3/c1-7-10-9(14-8(2)15-11(10)17)6-16(7)12(18)19-13(3,4)5/h7H,6H2,1-5H3,(H,14,15,17)
InChIKeyIBWRSZLDACDASD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.89
Rot. Bonds

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

tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 137308014) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID137308014
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)C(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19N3O3/c1-7-10-9(14-8(2)15-11(10)17)6-16(7)12(18)19-13(3,4)5/h7H,6H2,1-5H3,(H,14,15,17)
InChIKeyIBWRSZLDACDASD-UHFFFAOYSA-N
XLogP1.89
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 137308014) is tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is Cc1nc2c(c(=O)[nH]1)C(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is IBWRSZLDACDASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-7-10-9(14-8(2)15-11(10)17)6-16(7)12(18)19-13(3,4)5/h7H,6H2,1-5H3,(H,14,15,17).
What are the key properties of tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137308014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).