5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one

C11H16IN3O — CID 66308431

IUPAC5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCN1CCCC1
InChIInChI=1S/C11H16IN3O/c12-10-8-13-9-15(11(10)16)7-3-6-14-4-1-2-5-14/h8-9H,1-7H2
InChIKeyITJZMUUUDORQMG-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.33
Rot. Bonds4

About 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one

5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one (PubChem CID 66308431) has the molecular formula C11H16IN3O and a molecular weight of 333.17 g/mol. Its IUPAC name is 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one
PubChem CID66308431
Molecular FormulaC11H16IN3O
Molecular Weight333.17 g/mol
Exact Mass333.03
IUPAC Name5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1CCCN1CCCC1
InChIInChI=1S/C11H16IN3O/c12-10-8-13-9-15(11(10)16)7-3-6-14-4-1-2-5-14/h8-9H,1-7H2
InChIKeyITJZMUUUDORQMG-UHFFFAOYSA-N
XLogP1.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.33
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 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one (CID 66308431) is 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one is O=c1c(I)cncn1CCCN1CCCC1.
What is the InChIKey of 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one?
The InChIKey is ITJZMUUUDORQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O/c12-10-8-13-9-15(11(10)16)7-3-6-14-4-1-2-5-14/h8-9H,1-7H2.
What are the key properties of 5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one?
5-iodo-3-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-one has a molecular weight of 333.17 g/mol, XLogP of 1.33, 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-pyrrolidin-1-ylpropyl)pyrimidin-4-one is sourced from PubChem (CID 66308431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).