6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one

C7H8ClIN2O2 — CID 114583774

IUPAC6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCO
InChIInChI=1S/C7H8ClIN2O2/c8-6-5(9)7(13)11(4-10-6)2-1-3-12/h4,12H,1-3H2
InChIKeyPPNKNVRCGWGPIV-UHFFFAOYSA-N
MW314.51 g/mol
LogP0.88
Rot. Bonds3

About 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one

6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one (PubChem CID 114583774) has the molecular formula C7H8ClIN2O2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one
PubChem CID114583774
Molecular FormulaC7H8ClIN2O2
Molecular Weight314.51 g/mol
Exact Mass313.93
IUPAC Name6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCO
InChIInChI=1S/C7H8ClIN2O2/c8-6-5(9)7(13)11(4-10-6)2-1-3-12/h4,12H,1-3H2
InChIKeyPPNKNVRCGWGPIV-UHFFFAOYSA-N
XLogP0.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 50.88
H-Bond Donors ≤ 51
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 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one (CID 114583774) is 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCCO.
What is the InChIKey of 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one?
The InChIKey is PPNKNVRCGWGPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClIN2O2/c8-6-5(9)7(13)11(4-10-6)2-1-3-12/h4,12H,1-3H2.
What are the key properties of 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one?
6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one has a molecular weight of 314.51 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-hydroxypropyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).