1-(4,6-dichloropyrimidin-5-yl)propan-1-one

C7H6Cl2N2O — CID 87639820

IUPAC1-(4,6-dichloropyrimidin-5-yl)propan-1-one
SMILESCCC(=O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C7H6Cl2N2O/c1-2-4(12)5-6(8)10-3-11-7(5)9/h3H,2H2,1H3
InChIKeyBUVRFQPDAORILD-UHFFFAOYSA-N
MW205.04 g/mol
LogP2.38
Rot. Bonds2

About 1-(4,6-dichloropyrimidin-5-yl)propan-1-one

1-(4,6-dichloropyrimidin-5-yl)propan-1-one (PubChem CID 87639820) has the molecular formula C7H6Cl2N2O and a molecular weight of 205.04 g/mol. Its IUPAC name is 1-(4,6-dichloropyrimidin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4,6-dichloropyrimidin-5-yl)propan-1-one
PubChem CID87639820
Molecular FormulaC7H6Cl2N2O
Molecular Weight205.04 g/mol
Exact Mass203.99
IUPAC Name1-(4,6-dichloropyrimidin-5-yl)propan-1-one
SMILESCCC(=O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C7H6Cl2N2O/c1-2-4(12)5-6(8)10-3-11-7(5)9/h3H,2H2,1H3
InChIKeyBUVRFQPDAORILD-UHFFFAOYSA-N
XLogP2.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.04
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dichloropyrimidin-5-yl)propan-1-one?
The IUPAC name of 1-(4,6-dichloropyrimidin-5-yl)propan-1-one (CID 87639820) is 1-(4,6-dichloropyrimidin-5-yl)propan-1-one.
What is the SMILES notation for 1-(4,6-dichloropyrimidin-5-yl)propan-1-one?
The canonical SMILES for 1-(4,6-dichloropyrimidin-5-yl)propan-1-one is CCC(=O)c1c(Cl)ncnc1Cl.
What is the InChIKey of 1-(4,6-dichloropyrimidin-5-yl)propan-1-one?
The InChIKey is BUVRFQPDAORILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O/c1-2-4(12)5-6(8)10-3-11-7(5)9/h3H,2H2,1H3.
What are the key properties of 1-(4,6-dichloropyrimidin-5-yl)propan-1-one?
1-(4,6-dichloropyrimidin-5-yl)propan-1-one has a molecular weight of 205.04 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dichloropyrimidin-5-yl)propan-1-one is sourced from PubChem (CID 87639820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).