2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one

C6H6ClFN2O — CID 135552953

IUPAC2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one
SMILESCCc1nc(Cl)[nH]c(=O)c1F
InChIInChI=1S/C6H6ClFN2O/c1-2-3-4(8)5(11)10-6(7)9-3/h2H2,1H3,(H,9,10,11)
InChIKeyGRYASYLFKKQPPF-UHFFFAOYSA-N
MW176.58 g/mol
LogP1.12
Rot. Bonds1

About 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one

2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one (PubChem CID 135552953) has the molecular formula C6H6ClFN2O and a molecular weight of 176.58 g/mol. Its IUPAC name is 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one
PubChem CID135552953
Molecular FormulaC6H6ClFN2O
Molecular Weight176.58 g/mol
Exact Mass176.02
IUPAC Name2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one
SMILESCCc1nc(Cl)[nH]c(=O)c1F
InChIInChI=1S/C6H6ClFN2O/c1-2-3-4(8)5(11)10-6(7)9-3/h2H2,1H3,(H,9,10,11)
InChIKeyGRYASYLFKKQPPF-UHFFFAOYSA-N
XLogP1.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.58
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one (CID 135552953) is 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one is CCc1nc(Cl)[nH]c(=O)c1F.
What is the InChIKey of 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one?
The InChIKey is GRYASYLFKKQPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFN2O/c1-2-3-4(8)5(11)10-6(7)9-3/h2H2,1H3,(H,9,10,11).
What are the key properties of 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one?
2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one has a molecular weight of 176.58 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-5-fluoro-1H-pyrimidin-6-one is sourced from PubChem (CID 135552953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).