5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one

C6H6ClFN2O — CID 135440522

IUPAC5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one
SMILESCC(F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C6H6ClFN2O/c1-3(8)5-4(7)6(11)10-2-9-5/h2-3H,1H3,(H,9,10,11)
InChIKeyCDZLZKAVXLOHFN-UHFFFAOYSA-N
MW176.58 g/mol
LogP1.45
Rot. Bonds1

About 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one

5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one (PubChem CID 135440522) has the molecular formula C6H6ClFN2O and a molecular weight of 176.58 g/mol. Its IUPAC name is 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one
PubChem CID135440522
Molecular FormulaC6H6ClFN2O
Molecular Weight176.58 g/mol
Exact Mass176.02
IUPAC Name5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one
SMILESCC(F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C6H6ClFN2O/c1-3(8)5-4(7)6(11)10-2-9-5/h2-3H,1H3,(H,9,10,11)
InChIKeyCDZLZKAVXLOHFN-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one (CID 135440522) is 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one is CC(F)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is CDZLZKAVXLOHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFN2O/c1-3(8)5-4(7)6(11)10-2-9-5/h2-3H,1H3,(H,9,10,11).
What are the key properties of 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one?
5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 176.58 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135440522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).