5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one

C11H16IN3O2 — CID 66310142

IUPAC5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCNCC1CCCO1
InChIInChI=1S/C11H16IN3O2/c12-10-7-14-8-15(11(10)16)4-3-13-6-9-2-1-5-17-9/h7-9,13H,1-6H2
InChIKeyRKTWCHHNLXNPBS-UHFFFAOYSA-N
MW349.17 g/mol
LogP0.62
Rot. Bonds5

About 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one

5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one (PubChem CID 66310142) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
PubChem CID66310142
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1CCNCC1CCCO1
InChIInChI=1S/C11H16IN3O2/c12-10-7-14-8-15(11(10)16)4-3-13-6-9-2-1-5-17-9/h7-9,13H,1-6H2
InChIKeyRKTWCHHNLXNPBS-UHFFFAOYSA-N
XLogP0.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one (CID 66310142) is 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one is O=c1c(I)cncn1CCNCC1CCCO1.
What is the InChIKey of 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The InChIKey is RKTWCHHNLXNPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c12-10-7-14-8-15(11(10)16)4-3-13-6-9-2-1-5-17-9/h7-9,13H,1-6H2.
What are the key properties of 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one has a molecular weight of 349.17 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).