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

C15H21N3O3 — CID 137308008

IUPACtert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC1c2c(nc(C3CC3)[nH]c2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-8-11-10(7-18(8)14(20)21-15(2,3)4)16-12(9-5-6-9)17-13(11)19/h8-9H,5-7H2,1-4H3,(H,16,17,19)
InChIKeyVUFVYMODSQUEPU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.46
Rot. Bonds1

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

tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 137308008) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID137308008
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC1c2c(nc(C3CC3)[nH]c2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-8-11-10(7-18(8)14(20)21-15(2,3)4)16-12(9-5-6-9)17-13(11)19/h8-9H,5-7H2,1-4H3,(H,16,17,19)
InChIKeyVUFVYMODSQUEPU-UHFFFAOYSA-N
XLogP2.46
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-cyclopropyl-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-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 137308008) is tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CC1c2c(nc(C3CC3)[nH]c2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is VUFVYMODSQUEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-8-11-10(7-18(8)14(20)21-15(2,3)4)16-12(9-5-6-9)17-13(11)19/h8-9H,5-7H2,1-4H3,(H,16,17,19).
What are the key properties of tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-5-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137308008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).