7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C8H11IN4O2 — CID 129289619

IUPAC7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=CN2CI)N(C)C1=O
InChIInChI=1S/C8H11IN4O2/c1-11-6-5(13(3-9)4-10-6)7(14)12(2)8(11)15/h4-6H,3H2,1-2H3
InChIKeyYZQHWPGKXSGCKB-UHFFFAOYSA-N
MW322.11 g/mol
LogP-0.06
Rot. Bonds1

About 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione

7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 129289619) has the molecular formula C8H11IN4O2 and a molecular weight of 322.11 g/mol. Its IUPAC name is 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID129289619
Molecular FormulaC8H11IN4O2
Molecular Weight322.11 g/mol
Exact Mass321.99
IUPAC Name7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=CN2CI)N(C)C1=O
InChIInChI=1S/C8H11IN4O2/c1-11-6-5(13(3-9)4-10-6)7(14)12(2)8(11)15/h4-6H,3H2,1-2H3
InChIKeyYZQHWPGKXSGCKB-UHFFFAOYSA-N
XLogP-0.06
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 129289619) is 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=CN2CI)N(C)C1=O.
What is the InChIKey of 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is YZQHWPGKXSGCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN4O2/c1-11-6-5(13(3-9)4-10-6)7(14)12(2)8(11)15/h4-6H,3H2,1-2H3.
What are the key properties of 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 322.11 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 129289619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).