6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one

C8H8ClIN2O2 — CID 114583792

IUPAC6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCOC1
InChIInChI=1S/C8H8ClIN2O2/c9-7-6(10)8(13)12(4-11-7)5-1-2-14-3-5/h4-5H,1-3H2
InChIKeySXSLVWNXUGCVAJ-UHFFFAOYSA-N
MW326.52 g/mol
LogP1.46
Rot. Bonds1

About 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one

6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one (PubChem CID 114583792) has the molecular formula C8H8ClIN2O2 and a molecular weight of 326.52 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one
PubChem CID114583792
Molecular FormulaC8H8ClIN2O2
Molecular Weight326.52 g/mol
Exact Mass325.93
IUPAC Name6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1C1CCOC1
InChIInChI=1S/C8H8ClIN2O2/c9-7-6(10)8(13)12(4-11-7)5-1-2-14-3-5/h4-5H,1-3H2
InChIKeySXSLVWNXUGCVAJ-UHFFFAOYSA-N
XLogP1.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 51.46
H-Bond Donors ≤ 50
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-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one (CID 114583792) is 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1C1CCOC1.
What is the InChIKey of 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one?
The InChIKey is SXSLVWNXUGCVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClIN2O2/c9-7-6(10)8(13)12(4-11-7)5-1-2-14-3-5/h4-5H,1-3H2.
What are the key properties of 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one?
6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one has a molecular weight of 326.52 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(oxolan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 114583792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).