5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one

C9H12IN3O2 — CID 136868273

IUPAC5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCOC1CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O2/c1-15-6-2-3-13(4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyQIZWTWROGJHGBP-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.60
Rot. Bonds2

About 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one

5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136868273) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136868273
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCOC1CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O2/c1-15-6-2-3-13(4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyQIZWTWROGJHGBP-UHFFFAOYSA-N
XLogP0.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-4-pyrrolidin-3-yloxy-1H-pyrimidin-6-one
CID 114586324
5-iodo-4-(2-pyrrolidin-1-ylethoxy)-1H-pyrimidin-6-one
CID 114676265
4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136689234
4-[(3R)-3-hydroxypyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136689235
5-amino-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706902
5-methoxy-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706904
4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706905
4-(3,4-dimethoxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136706910
4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706911
5-iodo-4-(3-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749180
4-(3,4-dihydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136766524
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 136868273) is 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one is COC1CCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is QIZWTWROGJHGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c1-15-6-2-3-13(4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one?
5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 321.12 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136868273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).