1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone

C13H17N7O — CID 56742370

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)Cn1cnnn1)C2
InChIInChI=1S/C13H17N7O/c1-13(2,3)12-14-4-9-5-19(6-10(9)16-12)11(21)7-20-8-15-17-18-20/h4,8H,5-7H2,1-3H3
InChIKeyOAEWLZBSYFGEMK-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.30
Rot. Bonds2

About 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone (PubChem CID 56742370) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone
PubChem CID56742370
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)Cn1cnnn1)C2
InChIInChI=1S/C13H17N7O/c1-13(2,3)12-14-4-9-5-19(6-10(9)16-12)11(21)7-20-8-15-17-18-20/h4,8H,5-7H2,1-3H3
InChIKeyOAEWLZBSYFGEMK-UHFFFAOYSA-N
XLogP0.30
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone 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 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone (CID 56742370) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone is CC(C)(C)c1ncc2c(n1)CN(C(=O)Cn1cnnn1)C2.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone?
The InChIKey is OAEWLZBSYFGEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c1-13(2,3)12-14-4-9-5-19(6-10(9)16-12)11(21)7-20-8-15-17-18-20/h4,8H,5-7H2,1-3H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone has a molecular weight of 287.33 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 56742370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).