3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one

C11H9Cl2IN4O — CID 114267809

IUPAC3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one
SMILESCc1nc(Cl)nc(Cl)c1CCn1cncc(I)c1=O
InChIInChI=1S/C11H9Cl2IN4O/c1-6-7(9(12)17-11(13)16-6)2-3-18-5-15-4-8(14)10(18)19/h4-5H,2-3H2,1H3
InChIKeyBFPRVGFQZNABKS-UHFFFAOYSA-N
MW411.03 g/mol
LogP2.50
Rot. Bonds3

About 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one

3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one (PubChem CID 114267809) has the molecular formula C11H9Cl2IN4O and a molecular weight of 411.03 g/mol. Its IUPAC name is 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one
PubChem CID114267809
Molecular FormulaC11H9Cl2IN4O
Molecular Weight411.03 g/mol
Exact Mass409.92
IUPAC Name3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one
SMILESCc1nc(Cl)nc(Cl)c1CCn1cncc(I)c1=O
InChIInChI=1S/C11H9Cl2IN4O/c1-6-7(9(12)17-11(13)16-6)2-3-18-5-15-4-8(14)10(18)19/h4-5H,2-3H2,1H3
InChIKeyBFPRVGFQZNABKS-UHFFFAOYSA-N
XLogP2.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one (CID 114267809) is 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one is Cc1nc(Cl)nc(Cl)c1CCn1cncc(I)c1=O.
What is the InChIKey of 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is BFPRVGFQZNABKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2IN4O/c1-6-7(9(12)17-11(13)16-6)2-3-18-5-15-4-8(14)10(18)19/h4-5H,2-3H2,1H3.
What are the key properties of 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one?
3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 411.03 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114267809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).