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

C14H21N3O3 — CID 137308007

IUPACtert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCc1nc2c(c(=O)[nH]1)C(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O3/c1-6-10-15-9-7-17(13(19)20-14(3,4)5)8(2)11(9)12(18)16-10/h8H,6-7H2,1-5H3,(H,15,16,18)
InChIKeyQJGVRTLMQFRXNK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.14
Rot. Bonds1

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

tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 137308007) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID137308007
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCc1nc2c(c(=O)[nH]1)C(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O3/c1-6-10-15-9-7-17(13(19)20-14(3,4)5)8(2)11(9)12(18)16-10/h8H,6-7H2,1-5H3,(H,15,16,18)
InChIKeyQJGVRTLMQFRXNK-UHFFFAOYSA-N
XLogP2.14
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 137308007) is tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CCc1nc2c(c(=O)[nH]1)C(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is QJGVRTLMQFRXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-6-10-15-9-7-17(13(19)20-14(3,4)5)8(2)11(9)12(18)16-10/h8H,6-7H2,1-5H3,(H,15,16,18).
What are the key properties of tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-ethyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.14, 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-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137308007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).