3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one

C8H10ClIN2O2 — CID 112560376

IUPAC3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(O)CCl)c(=O)c1I
InChIInChI=1S/C8H10ClIN2O2/c1-5-7(10)8(14)12(4-11-5)3-6(13)2-9/h4,6,13H,2-3H2,1H3
InChIKeyRSXVVGFJWLYDKJ-UHFFFAOYSA-N
MW328.54 g/mol
LogP0.76
Rot. Bonds3

About 3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one

3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 112560376) has the molecular formula C8H10ClIN2O2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID112560376
Molecular FormulaC8H10ClIN2O2
Molecular Weight328.54 g/mol
Exact Mass327.95
IUPAC Name3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(O)CCl)c(=O)c1I
InChIInChI=1S/C8H10ClIN2O2/c1-5-7(10)8(14)12(4-11-5)3-6(13)2-9/h4,6,13H,2-3H2,1H3
InChIKeyRSXVVGFJWLYDKJ-UHFFFAOYSA-N
XLogP0.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 50.76
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-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one (CID 112560376) is 3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC(O)CCl)c(=O)c1I.
What is the InChIKey of 3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is RSXVVGFJWLYDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClIN2O2/c1-5-7(10)8(14)12(4-11-5)3-6(13)2-9/h4,6,13H,2-3H2,1H3.
What are the key properties of 3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one?
3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 328.54 g/mol, XLogP of 0.76, 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-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 112560376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).