5-iodo-3-(3-methoxypropyl)pyrimidin-4-one

C8H11IN2O2 — CID 66308840

IUPAC5-iodo-3-(3-methoxypropyl)pyrimidin-4-one
SMILESCOCCCn1cncc(I)c1=O
InChIInChI=1S/C8H11IN2O2/c1-13-4-2-3-11-6-10-5-7(9)8(11)12/h5-6H,2-4H2,1H3
InChIKeySTZZXDFUMVBHEO-UHFFFAOYSA-N
MW294.09 g/mol
LogP0.88
Rot. Bonds4

About 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one

5-iodo-3-(3-methoxypropyl)pyrimidin-4-one (PubChem CID 66308840) has the molecular formula C8H11IN2O2 and a molecular weight of 294.09 g/mol. Its IUPAC name is 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3-methoxypropyl)pyrimidin-4-one
PubChem CID66308840
Molecular FormulaC8H11IN2O2
Molecular Weight294.09 g/mol
Exact Mass293.99
IUPAC Name5-iodo-3-(3-methoxypropyl)pyrimidin-4-one
SMILESCOCCCn1cncc(I)c1=O
InChIInChI=1S/C8H11IN2O2/c1-13-4-2-3-11-6-10-5-7(9)8(11)12/h5-6H,2-4H2,1H3
InChIKeySTZZXDFUMVBHEO-UHFFFAOYSA-N
XLogP0.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methoxypropyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one (CID 66308840) is 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one is COCCCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one?
The InChIKey is STZZXDFUMVBHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2/c1-13-4-2-3-11-6-10-5-7(9)8(11)12/h5-6H,2-4H2,1H3.
What are the key properties of 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one?
5-iodo-3-(3-methoxypropyl)pyrimidin-4-one has a molecular weight of 294.09 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3-methoxypropyl)pyrimidin-4-one is sourced from PubChem (CID 66308840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).