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

C10H14IN3O2 — CID 136958069

IUPAC4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(O)C1CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H14IN3O2/c1-6(15)7-2-3-14(4-7)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16)
InChIKeyQXZCHFOLFOBHCS-UHFFFAOYSA-N
MW335.15 g/mol
LogP0.58
Rot. Bonds2

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

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136958069) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136958069
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(O)C1CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H14IN3O2/c1-6(15)7-2-3-14(4-7)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16)
InChIKeyQXZCHFOLFOBHCS-UHFFFAOYSA-N
XLogP0.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 50.58
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-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136958069) is 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CC(O)C1CCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is QXZCHFOLFOBHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-6(15)7-2-3-14(4-7)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16).
What are the key properties of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136958069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).