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

C14H21N3O3 — CID 137308016

IUPACtert-butyl 2,5,7-trimethyl-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)C2C
InChIInChI=1S/C14H21N3O3/c1-7-10-11(15-9(3)16-12(10)18)8(2)17(7)13(19)20-14(4,5)6/h7-8H,1-6H3,(H,15,16,18)
InChIKeyLMPRMIFXLIDBMF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.45
Rot. Bonds

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

tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 137308016) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID137308016
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 2,5,7-trimethyl-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)C2C
InChIInChI=1S/C14H21N3O3/c1-7-10-11(15-9(3)16-12(10)18)8(2)17(7)13(19)20-14(4,5)6/h7-8H,1-6H3,(H,15,16,18)
InChIKeyLMPRMIFXLIDBMF-UHFFFAOYSA-N
XLogP2.45
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 137308016) is tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2,5,7-trimethyl-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)C2C.
What is the InChIKey of tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is LMPRMIFXLIDBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-7-10-11(15-9(3)16-12(10)18)8(2)17(7)13(19)20-14(4,5)6/h7-8H,1-6H3,(H,15,16,18).
What are the key properties of tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5,7-trimethyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137308016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).