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

C5H3ClF2N2O — CID 135738615

IUPAC5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)F)c1Cl
InChIInChI=1S/C5H3ClF2N2O/c6-2-3(4(7)8)9-1-10-5(2)11/h1,4H,(H,9,10,11)
InChIKeyYPRONYBISZNRCU-UHFFFAOYSA-N
MW180.54 g/mol
LogP1.36
Rot. Bonds1

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

5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135738615) has the molecular formula C5H3ClF2N2O and a molecular weight of 180.54 g/mol. Its IUPAC name is 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one
PubChem CID135738615
Molecular FormulaC5H3ClF2N2O
Molecular Weight180.54 g/mol
Exact Mass179.99
IUPAC Name5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)F)c1Cl
InChIInChI=1S/C5H3ClF2N2O/c6-2-3(4(7)8)9-1-10-5(2)11/h1,4H,(H,9,10,11)
InChIKeyYPRONYBISZNRCU-UHFFFAOYSA-N
XLogP1.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.54
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one (CID 135738615) is 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is YPRONYBISZNRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF2N2O/c6-2-3(4(7)8)9-1-10-5(2)11/h1,4H,(H,9,10,11).
What are the key properties of 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one?
5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 180.54 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(difluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135738615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).