4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C11H16IN3O2 — CID 137015635

IUPAC4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC2CCCO)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(13-7-14-11(9)17)15-5-1-3-8(15)4-2-6-16/h7-8,16H,1-6H2,(H,13,14,17)
InChIKeyAIFPHHFHYIMJQY-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.12
Rot. Bonds4

About 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137015635) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID137015635
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC2CCCO)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(13-7-14-11(9)17)15-5-1-3-8(15)4-2-6-16/h7-8,16H,1-6H2,(H,13,14,17)
InChIKeyAIFPHHFHYIMJQY-UHFFFAOYSA-N
XLogP1.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
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 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 137015635) is 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCC2CCCO)c1I.
What is the InChIKey of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is AIFPHHFHYIMJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c12-9-10(13-7-14-11(9)17)15-5-1-3-8(15)4-2-6-16/h7-8,16H,1-6H2,(H,13,14,17).
What are the key properties of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137015635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).