7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one

C9H5Cl2IN2O — CID 59654185

IUPAC7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(I)c(CCl)nc2ccc(Cl)cn12
InChIInChI=1S/C9H5Cl2IN2O/c10-3-6-8(12)9(15)14-4-5(11)1-2-7(14)13-6/h1-2,4H,3H2
InChIKeyHEJYQWIHTKTFOZ-UHFFFAOYSA-N
MW354.96 g/mol
LogP2.69
Rot. Bonds1

About 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one

7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one (PubChem CID 59654185) has the molecular formula C9H5Cl2IN2O and a molecular weight of 354.96 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one
PubChem CID59654185
Molecular FormulaC9H5Cl2IN2O
Molecular Weight354.96 g/mol
Exact Mass353.88
IUPAC Name7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(I)c(CCl)nc2ccc(Cl)cn12
InChIInChI=1S/C9H5Cl2IN2O/c10-3-6-8(12)9(15)14-4-5(11)1-2-7(14)13-6/h1-2,4H,3H2
InChIKeyHEJYQWIHTKTFOZ-UHFFFAOYSA-N
XLogP2.69
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.96
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one (CID 59654185) is 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one is O=c1c(I)c(CCl)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HEJYQWIHTKTFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2IN2O/c10-3-6-8(12)9(15)14-4-5(11)1-2-7(14)13-6/h1-2,4H,3H2.
What are the key properties of 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one has a molecular weight of 354.96 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 59654185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).