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

C14H21N3O3 — CID 137308015

IUPACtert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCC1c2c(nc(C)[nH]c2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-6-10-11-9(15-8(2)16-12(11)18)7-17(10)13(19)20-14(3,4)5/h10H,6-7H2,1-5H3,(H,15,16,18)
InChIKeyBFCISMGSSXVYJB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.28
Rot. Bonds1

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

tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 137308015) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID137308015
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCC1c2c(nc(C)[nH]c2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-6-10-11-9(15-8(2)16-12(11)18)7-17(10)13(19)20-14(3,4)5/h10H,6-7H2,1-5H3,(H,15,16,18)
InChIKeyBFCISMGSSXVYJB-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 137308015) is tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CCC1c2c(nc(C)[nH]c2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is BFCISMGSSXVYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-6-10-11-9(15-8(2)16-12(11)18)7-17(10)13(19)20-14(3,4)5/h10H,6-7H2,1-5H3,(H,15,16,18).
What are the key properties of tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 5-ethyl-2-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 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137308015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).