1-(2,4-dichloropyrimidin-5-yl)ethanone

C6H4Cl2N2O — CID 21274708

IUPAC1-(2,4-dichloropyrimidin-5-yl)ethanone
SMILESCC(=O)c1cnc(Cl)nc1Cl
InChIInChI=1S/C6H4Cl2N2O/c1-3(11)4-2-9-6(8)10-5(4)7/h2H,1H3
InChIKeyLQPFSUBPAKSGQX-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.99
Rot. Bonds1

About 1-(2,4-dichloropyrimidin-5-yl)ethanone

1-(2,4-dichloropyrimidin-5-yl)ethanone (PubChem CID 21274708) has the molecular formula C6H4Cl2N2O and a molecular weight of 191.02 g/mol. Its IUPAC name is 1-(2,4-dichloropyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dichloropyrimidin-5-yl)ethanone
PubChem CID21274708
Molecular FormulaC6H4Cl2N2O
Molecular Weight191.02 g/mol
Exact Mass189.97
IUPAC Name1-(2,4-dichloropyrimidin-5-yl)ethanone
SMILESCC(=O)c1cnc(Cl)nc1Cl
InChIInChI=1S/C6H4Cl2N2O/c1-3(11)4-2-9-6(8)10-5(4)7/h2H,1H3
InChIKeyLQPFSUBPAKSGQX-UHFFFAOYSA-N
XLogP1.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloropyrimidin-5-yl)ethanone?
The IUPAC name of 1-(2,4-dichloropyrimidin-5-yl)ethanone (CID 21274708) is 1-(2,4-dichloropyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(2,4-dichloropyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(2,4-dichloropyrimidin-5-yl)ethanone is CC(=O)c1cnc(Cl)nc1Cl.
What is the InChIKey of 1-(2,4-dichloropyrimidin-5-yl)ethanone?
The InChIKey is LQPFSUBPAKSGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O/c1-3(11)4-2-9-6(8)10-5(4)7/h2H,1H3.
What are the key properties of 1-(2,4-dichloropyrimidin-5-yl)ethanone?
1-(2,4-dichloropyrimidin-5-yl)ethanone has a molecular weight of 191.02 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloropyrimidin-5-yl)ethanone is sourced from PubChem (CID 21274708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).