3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one

C7H8ClIN2O2 — CID 112560374

IUPAC3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC(O)CCl
InChIInChI=1S/C7H8ClIN2O2/c8-1-5(12)3-11-4-10-2-6(9)7(11)13/h2,4-5,12H,1,3H2
InChIKeySXPCZCIIACHBNT-UHFFFAOYSA-N
MW314.51 g/mol
LogP0.45
Rot. Bonds3

About 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one

3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one (PubChem CID 112560374) has the molecular formula C7H8ClIN2O2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one
PubChem CID112560374
Molecular FormulaC7H8ClIN2O2
Molecular Weight314.51 g/mol
Exact Mass313.93
IUPAC Name3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC(O)CCl
InChIInChI=1S/C7H8ClIN2O2/c8-1-5(12)3-11-4-10-2-6(9)7(11)13/h2,4-5,12H,1,3H2
InChIKeySXPCZCIIACHBNT-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one (CID 112560374) is 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CC(O)CCl.
What is the InChIKey of 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one?
The InChIKey is SXPCZCIIACHBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClIN2O2/c8-1-5(12)3-11-4-10-2-6(9)7(11)13/h2,4-5,12H,1,3H2.
What are the key properties of 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one?
3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one has a molecular weight of 314.51 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxypropyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 112560374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).