1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione

C8H11IN2O4 — CID 134857115

IUPAC1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione
SMILESCOCC(O)Cn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C8H11IN2O4/c1-15-4-5(12)2-11-3-6(9)7(13)10-8(11)14/h3,5,12H,2,4H2,1H3,(H,10,13,14)
InChIKeyZSMSGVBIGKDAJN-UHFFFAOYSA-N
MW326.09 g/mol
LogP-0.85
Rot. Bonds4

About 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione

1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione (PubChem CID 134857115) has the molecular formula C8H11IN2O4 and a molecular weight of 326.09 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione
PubChem CID134857115
Molecular FormulaC8H11IN2O4
Molecular Weight326.09 g/mol
Exact Mass325.98
IUPAC Name1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione
SMILESCOCC(O)Cn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C8H11IN2O4/c1-15-4-5(12)2-11-3-6(9)7(13)10-8(11)14/h3,5,12H,2,4H2,1H3,(H,10,13,14)
InChIKeyZSMSGVBIGKDAJN-UHFFFAOYSA-N
XLogP-0.85
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione (CID 134857115) is 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione is COCC(O)Cn1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione?
The InChIKey is ZSMSGVBIGKDAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O4/c1-15-4-5(12)2-11-3-6(9)7(13)10-8(11)14/h3,5,12H,2,4H2,1H3,(H,10,13,14).
What are the key properties of 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione?
1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione has a molecular weight of 326.09 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxypropyl)-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 134857115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).