5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione

C13H21IN2O4 — CID 103185199

IUPAC5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc(I)c(=O)n(CCOCCCOC)c1=O
InChIInChI=1S/C13H21IN2O4/c1-3-5-15-10-11(14)12(17)16(13(15)18)6-9-20-8-4-7-19-2/h10H,3-9H2,1-2H3
InChIKeyOWCBPMOKFSHNMJ-UHFFFAOYSA-N
MW396.23 g/mol
LogP1.08
Rot. Bonds9

About 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione

5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione (PubChem CID 103185199) has the molecular formula C13H21IN2O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione
PubChem CID103185199
Molecular FormulaC13H21IN2O4
Molecular Weight396.23 g/mol
Exact Mass396.05
IUPAC Name5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc(I)c(=O)n(CCOCCCOC)c1=O
InChIInChI=1S/C13H21IN2O4/c1-3-5-15-10-11(14)12(17)16(13(15)18)6-9-20-8-4-7-19-2/h10H,3-9H2,1-2H3
InChIKeyOWCBPMOKFSHNMJ-UHFFFAOYSA-N
XLogP1.08
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione (CID 103185199) is 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione is CCCn1cc(I)c(=O)n(CCOCCCOC)c1=O.
What is the InChIKey of 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is OWCBPMOKFSHNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O4/c1-3-5-15-10-11(14)12(17)16(13(15)18)6-9-20-8-4-7-19-2/h10H,3-9H2,1-2H3.
What are the key properties of 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione?
5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 396.23 g/mol, XLogP of 1.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(3-methoxypropoxy)ethyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 103185199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).