6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one

C10H12ClIN2O2 — CID 114584016

IUPAC6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCC1CCCO1
InChIInChI=1S/C10H12ClIN2O2/c11-9-8(12)10(15)14(6-13-9)4-3-7-2-1-5-16-7/h6-7H,1-5H2
InChIKeyPVWYLKFIMODHMI-UHFFFAOYSA-N
MW354.58 g/mol
LogP2.07
Rot. Bonds3

About 6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one

6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one (PubChem CID 114584016) has the molecular formula C10H12ClIN2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one
PubChem CID114584016
Molecular FormulaC10H12ClIN2O2
Molecular Weight354.58 g/mol
Exact Mass353.96
IUPAC Name6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCC1CCCO1
InChIInChI=1S/C10H12ClIN2O2/c11-9-8(12)10(15)14(6-13-9)4-3-7-2-1-5-16-7/h6-7H,1-5H2
InChIKeyPVWYLKFIMODHMI-UHFFFAOYSA-N
XLogP2.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 52.07
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-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one (CID 114584016) is 6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCC1CCCO1.
What is the InChIKey of 6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one?
The InChIKey is PVWYLKFIMODHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClIN2O2/c11-9-8(12)10(15)14(6-13-9)4-3-7-2-1-5-16-7/h6-7H,1-5H2.
What are the key properties of 6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one?
6-chloro-5-iodo-3-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one has a molecular weight of 354.58 g/mol, XLogP of 2.07, 3 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-[2-(oxolan-2-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114584016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).