4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one

C10H5ClF2N2O — CID 136947807

IUPAC4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(F)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C10H5ClF2N2O/c11-5-1-2-6(12)9(10(5)13)7-3-8(16)15-4-14-7/h1-4H,(H,14,15,16)
InChIKeyWACYYAIIQNNZOL-UHFFFAOYSA-N
MW242.61 g/mol
LogP2.37
Rot. Bonds1

About 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one

4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one (PubChem CID 136947807) has the molecular formula C10H5ClF2N2O and a molecular weight of 242.61 g/mol. Its IUPAC name is 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one
PubChem CID136947807
Molecular FormulaC10H5ClF2N2O
Molecular Weight242.61 g/mol
Exact Mass242.01
IUPAC Name4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(F)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C10H5ClF2N2O/c11-5-1-2-6(12)9(10(5)13)7-3-8(16)15-4-14-7/h1-4H,(H,14,15,16)
InChIKeyWACYYAIIQNNZOL-UHFFFAOYSA-N
XLogP2.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one (CID 136947807) is 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one is O=c1cc(-c2c(F)ccc(Cl)c2F)nc[nH]1.
What is the InChIKey of 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one?
The InChIKey is WACYYAIIQNNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF2N2O/c11-5-1-2-6(12)9(10(5)13)7-3-8(16)15-4-14-7/h1-4H,(H,14,15,16).
What are the key properties of 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one?
4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one has a molecular weight of 242.61 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,6-difluorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136947807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).