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

C14H19N3O3 — CID 137229718

IUPACtert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C3CC3)[nH]c(=O)c2C1
InChIInChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)17-6-9-10(7-17)15-11(8-4-5-8)16-12(9)18/h8H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyDOBMKROTWMAUAZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.90
Rot. Bonds1

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

tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 137229718) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID137229718
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nametert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C3CC3)[nH]c(=O)c2C1
InChIInChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)17-6-9-10(7-17)15-11(8-4-5-8)16-12(9)18/h8H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyDOBMKROTWMAUAZ-UHFFFAOYSA-N
XLogP1.90
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 137229718) is tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(C3CC3)[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is DOBMKROTWMAUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)17-6-9-10(7-17)15-11(8-4-5-8)16-12(9)18/h8H,4-7H2,1-3H3,(H,15,16,18).
What are the key properties of tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-cyclopropyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.90, 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-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137229718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).