1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

C8H9IN4O — CID 59276057

IUPAC1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCC(=O)N1Cc2nc(N)nc(I)c2C1
InChIInChI=1S/C8H9IN4O/c1-4(14)13-2-5-6(3-13)11-8(10)12-7(5)9/h2-3H2,1H3,(H2,10,11,12)
InChIKeyNPURHGJCJFELOP-UHFFFAOYSA-N
MW304.09 g/mol
LogP0.53
Rot. Bonds

About 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 59276057) has the molecular formula C8H9IN4O and a molecular weight of 304.09 g/mol. Its IUPAC name is 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
PubChem CID59276057
Molecular FormulaC8H9IN4O
Molecular Weight304.09 g/mol
Exact Mass303.98
IUPAC Name1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCC(=O)N1Cc2nc(N)nc(I)c2C1
InChIInChI=1S/C8H9IN4O/c1-4(14)13-2-5-6(3-13)11-8(10)12-7(5)9/h2-3H2,1H3,(H2,10,11,12)
InChIKeyNPURHGJCJFELOP-UHFFFAOYSA-N
XLogP0.53
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 59276057) is 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is CC(=O)N1Cc2nc(N)nc(I)c2C1.
What is the InChIKey of 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The InChIKey is NPURHGJCJFELOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN4O/c1-4(14)13-2-5-6(3-13)11-8(10)12-7(5)9/h2-3H2,1H3,(H2,10,11,12).
What are the key properties of 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 304.09 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 59276057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).