[2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate

C13H10ClIN2O2 — CID 174781148

IUPAC[2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate
SMILESO=COCC(c1cccc(I)c1)c1cc(Cl)ncn1
InChIInChI=1S/C13H10ClIN2O2/c14-13-5-12(16-7-17-13)11(6-19-8-18)9-2-1-3-10(15)4-9/h1-5,7-8,11H,6H2
InChIKeyWAXGZUMMMGRUMB-UHFFFAOYSA-N
MW388.59 g/mol
LogP3.04
Rot. Bonds5

About [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate

[2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate (PubChem CID 174781148) has the molecular formula C13H10ClIN2O2 and a molecular weight of 388.59 g/mol. Its IUPAC name is [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate.

Molecular Properties

Compound Name[2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate
PubChem CID174781148
Molecular FormulaC13H10ClIN2O2
Molecular Weight388.59 g/mol
Exact Mass387.95
IUPAC Name[2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate
SMILESO=COCC(c1cccc(I)c1)c1cc(Cl)ncn1
InChIInChI=1S/C13H10ClIN2O2/c14-13-5-12(16-7-17-13)11(6-19-8-18)9-2-1-3-10(15)4-9/h1-5,7-8,11H,6H2
InChIKeyWAXGZUMMMGRUMB-UHFFFAOYSA-N
XLogP3.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate?
The IUPAC name of [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate (CID 174781148) is [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate.
What is the SMILES notation for [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate?
The canonical SMILES for [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate is O=COCC(c1cccc(I)c1)c1cc(Cl)ncn1.
What is the InChIKey of [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate?
The InChIKey is WAXGZUMMMGRUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN2O2/c14-13-5-12(16-7-17-13)11(6-19-8-18)9-2-1-3-10(15)4-9/h1-5,7-8,11H,6H2.
What are the key properties of [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate?
[2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate has a molecular weight of 388.59 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloropyrimidin-4-yl)-2-(3-iodophenyl)ethyl] formate is sourced from PubChem (CID 174781148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).