3-(4-hydroxybutyl)-5-iodopyrimidin-4-one

C8H11IN2O2 — CID 66309701

IUPAC3-(4-hydroxybutyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCO
InChIInChI=1S/C8H11IN2O2/c9-7-5-10-6-11(8(7)13)3-1-2-4-12/h5-6,12H,1-4H2
InChIKeyLTFDXBMQXJTKRJ-UHFFFAOYSA-N
MW294.09 g/mol
LogP0.62
Rot. Bonds4

About 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one

3-(4-hydroxybutyl)-5-iodopyrimidin-4-one (PubChem CID 66309701) has the molecular formula C8H11IN2O2 and a molecular weight of 294.09 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-5-iodopyrimidin-4-one
PubChem CID66309701
Molecular FormulaC8H11IN2O2
Molecular Weight294.09 g/mol
Exact Mass293.99
IUPAC Name3-(4-hydroxybutyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCO
InChIInChI=1S/C8H11IN2O2/c9-7-5-10-6-11(8(7)13)3-1-2-4-12/h5-6,12H,1-4H2
InChIKeyLTFDXBMQXJTKRJ-UHFFFAOYSA-N
XLogP0.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Hydroxybutyl)pyrimidin-4-one
CID 63770068
5-Bromo-3-(4-hydroxybutyl)pyrimidin-4-one
CID 66308284
4-(5-Iodo-6-oxopyrimidin-1-yl)butanoic acid
CID 66308626
3-(5-Hydroxypentyl)-5-iodopyrimidin-4-one
CID 66308627
3-(3-Hydroxypropyl)-5-iodopyrimidin-4-one
CID 66310124
3-(2-Hydroxyethyl)-5-iodopyrimidin-4-one
CID 66310767
3-(3-Hydroxypropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340481
3-(4-Hydroxybutyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341768
3-(4-Hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one
CID 66343154
3-(3-Hydroxybutan-2-yl)-5-iodopyrimidin-4-one
CID 80076171
3-(3-Hydroxybutyl)-5-iodopyrimidin-4-one
CID 104318542
3-(3-Hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one
CID 104318544

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one (CID 66309701) is 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCCCO.
What is the InChIKey of 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one?
The InChIKey is LTFDXBMQXJTKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2/c9-7-5-10-6-11(8(7)13)3-1-2-4-12/h5-6,12H,1-4H2.
What are the key properties of 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one?
3-(4-hydroxybutyl)-5-iodopyrimidin-4-one has a molecular weight of 294.09 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).