1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone

C6H5ClFN3O — CID 129216085

IUPAC1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone
SMILESCC(=O)c1nc(Cl)nc(N)c1F
InChIInChI=1S/C6H5ClFN3O/c1-2(12)4-3(8)5(9)11-6(7)10-4/h1H3,(H2,9,10,11)
InChIKeyHECAKXDZOQFXKO-UHFFFAOYSA-N
MW189.58 g/mol
LogP1.05
Rot. Bonds1

About 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone

1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone (PubChem CID 129216085) has the molecular formula C6H5ClFN3O and a molecular weight of 189.58 g/mol. Its IUPAC name is 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone
PubChem CID129216085
Molecular FormulaC6H5ClFN3O
Molecular Weight189.58 g/mol
Exact Mass189.01
IUPAC Name1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone
SMILESCC(=O)c1nc(Cl)nc(N)c1F
InChIInChI=1S/C6H5ClFN3O/c1-2(12)4-3(8)5(9)11-6(7)10-4/h1H3,(H2,9,10,11)
InChIKeyHECAKXDZOQFXKO-UHFFFAOYSA-N
XLogP1.05
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.58
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone?
The IUPAC name of 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone (CID 129216085) is 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone is CC(=O)c1nc(Cl)nc(N)c1F.
What is the InChIKey of 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone?
The InChIKey is HECAKXDZOQFXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFN3O/c1-2(12)4-3(8)5(9)11-6(7)10-4/h1H3,(H2,9,10,11).
What are the key properties of 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone?
1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone has a molecular weight of 189.58 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-chloro-5-fluoropyrimidin-4-yl)ethanone is sourced from PubChem (CID 129216085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).