4-(4,6-dichloropyrimidin-5-yl)butan-2-one

C8H8Cl2N2O — CID 58182663

IUPAC4-(4,6-dichloropyrimidin-5-yl)butan-2-one
SMILESCC(=O)CCc1c(Cl)ncnc1Cl
InChIInChI=1S/C8H8Cl2N2O/c1-5(13)2-3-6-7(9)11-4-12-8(6)10/h4H,2-3H2,1H3
InChIKeyJYDYTDPRDCMSQR-UHFFFAOYSA-N
MW219.07 g/mol
LogP2.31
Rot. Bonds3

About 4-(4,6-dichloropyrimidin-5-yl)butan-2-one

4-(4,6-dichloropyrimidin-5-yl)butan-2-one (PubChem CID 58182663) has the molecular formula C8H8Cl2N2O and a molecular weight of 219.07 g/mol. Its IUPAC name is 4-(4,6-dichloropyrimidin-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(4,6-dichloropyrimidin-5-yl)butan-2-one
PubChem CID58182663
Molecular FormulaC8H8Cl2N2O
Molecular Weight219.07 g/mol
Exact Mass218.00
IUPAC Name4-(4,6-dichloropyrimidin-5-yl)butan-2-one
SMILESCC(=O)CCc1c(Cl)ncnc1Cl
InChIInChI=1S/C8H8Cl2N2O/c1-5(13)2-3-6-7(9)11-4-12-8(6)10/h4H,2-3H2,1H3
InChIKeyJYDYTDPRDCMSQR-UHFFFAOYSA-N
XLogP2.31
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4,6-dichloropyrimidin-5-yl)butan-2-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 4-(4,6-dichloropyrimidin-5-yl)butan-2-one?
The IUPAC name of 4-(4,6-dichloropyrimidin-5-yl)butan-2-one (CID 58182663) is 4-(4,6-dichloropyrimidin-5-yl)butan-2-one.
What is the SMILES notation for 4-(4,6-dichloropyrimidin-5-yl)butan-2-one?
The canonical SMILES for 4-(4,6-dichloropyrimidin-5-yl)butan-2-one is CC(=O)CCc1c(Cl)ncnc1Cl.
What is the InChIKey of 4-(4,6-dichloropyrimidin-5-yl)butan-2-one?
The InChIKey is JYDYTDPRDCMSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O/c1-5(13)2-3-6-7(9)11-4-12-8(6)10/h4H,2-3H2,1H3.
What are the key properties of 4-(4,6-dichloropyrimidin-5-yl)butan-2-one?
4-(4,6-dichloropyrimidin-5-yl)butan-2-one has a molecular weight of 219.07 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dichloropyrimidin-5-yl)butan-2-one is sourced from PubChem (CID 58182663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).