3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one

C9H9IN4O — CID 66310129

IUPAC3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCn1ccnc1
InChIInChI=1S/C9H9IN4O/c10-8-5-12-7-14(9(8)15)4-3-13-2-1-11-6-13/h1-2,5-7H,3-4H2
InChIKeyOOVIWGPYGAKHBD-UHFFFAOYSA-N
MW316.10 g/mol
LogP0.74
Rot. Bonds3

About 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one

3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one (PubChem CID 66310129) has the molecular formula C9H9IN4O and a molecular weight of 316.10 g/mol. Its IUPAC name is 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one
PubChem CID66310129
Molecular FormulaC9H9IN4O
Molecular Weight316.10 g/mol
Exact Mass315.98
IUPAC Name3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCn1ccnc1
InChIInChI=1S/C9H9IN4O/c10-8-5-12-7-14(9(8)15)4-3-13-2-1-11-6-13/h1-2,5-7H,3-4H2
InChIKeyOOVIWGPYGAKHBD-UHFFFAOYSA-N
XLogP0.74
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-imidazol-1-ylethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66340223
5,6-dichloro-3-(2-imidazol-1-ylethyl)pyrimidin-4-one
CID 114582975
6-chloro-3-(3-imidazol-1-ylpropyl)-5-iodopyrimidin-4-one
CID 114584039
5-iodo-3-(2-pyridin-3-ylethyl)pyrimidin-4-one
CID 66310563
5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one
CID 114476424
5-(5-iodo-6-oxopyrimidin-1-yl)pentanehydrazide
CID 66310802
potassium trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66308247
5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
CID 66308876
3-[2-(cyclopentylmethylamino)ethyl]-5-iodopyrimidin-4-one
CID 66310580
3-(5-chloro-3-methylpentyl)-5-iodopyrimidin-4-one
CID 66310544
3-[3-(cyclohexylamino)propyl]-5-iodopyrimidin-4-one
CID 66310578
1-[2-(5-iodo-6-oxopyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 66308003

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one (CID 66310129) is 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCn1ccnc1.
What is the InChIKey of 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one?
The InChIKey is OOVIWGPYGAKHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4O/c10-8-5-12-7-14(9(8)15)4-3-13-2-1-11-6-13/h1-2,5-7H,3-4H2.
What are the key properties of 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one?
3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one has a molecular weight of 316.10 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).