1,3,6-triiodo-5-methylpyrimidine-2,4-dione

C5H3I3N2O2 — CID 87865756

IUPAC1,3,6-triiodo-5-methylpyrimidine-2,4-dione
SMILESCc1c(I)n(I)c(=O)n(I)c1=O
InChIInChI=1S/C5H3I3N2O2/c1-2-3(6)9(7)5(12)10(8)4(2)11/h1H3
InChIKeyNSKASUUTOHXTGG-UHFFFAOYSA-N
MW503.80 g/mol
LogP1.32
Rot. Bonds

About 1,3,6-triiodo-5-methylpyrimidine-2,4-dione

1,3,6-triiodo-5-methylpyrimidine-2,4-dione (PubChem CID 87865756) has the molecular formula C5H3I3N2O2 and a molecular weight of 503.80 g/mol. Its IUPAC name is 1,3,6-triiodo-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,6-triiodo-5-methylpyrimidine-2,4-dione
PubChem CID87865756
Molecular FormulaC5H3I3N2O2
Molecular Weight503.80 g/mol
Exact Mass503.73
IUPAC Name1,3,6-triiodo-5-methylpyrimidine-2,4-dione
SMILESCc1c(I)n(I)c(=O)n(I)c1=O
InChIInChI=1S/C5H3I3N2O2/c1-2-3(6)9(7)5(12)10(8)4(2)11/h1H3
InChIKeyNSKASUUTOHXTGG-UHFFFAOYSA-N
XLogP1.32
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.80
LogP ≤ 51.32
H-Bond Donors ≤ 50
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 1,3,6-triiodo-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1,3,6-triiodo-5-methylpyrimidine-2,4-dione (CID 87865756) is 1,3,6-triiodo-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1,3,6-triiodo-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1,3,6-triiodo-5-methylpyrimidine-2,4-dione is Cc1c(I)n(I)c(=O)n(I)c1=O.
What is the InChIKey of 1,3,6-triiodo-5-methylpyrimidine-2,4-dione?
The InChIKey is NSKASUUTOHXTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3I3N2O2/c1-2-3(6)9(7)5(12)10(8)4(2)11/h1H3.
What are the key properties of 1,3,6-triiodo-5-methylpyrimidine-2,4-dione?
1,3,6-triiodo-5-methylpyrimidine-2,4-dione has a molecular weight of 503.80 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-triiodo-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 87865756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).