4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one

C11H8ClFN2O — CID 136740682

IUPAC4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(-c2ccccc2F)[nH]1
InChIInChI=1S/C11H8ClFN2O/c12-6-7-5-10(16)15-11(14-7)8-3-1-2-4-9(8)13/h1-5H,6H2,(H,14,15,16)
InChIKeyUPVJYNSSYBBHPX-UHFFFAOYSA-N
MW238.65 g/mol
LogP2.31
Rot. Bonds2

About 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one

4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one (PubChem CID 136740682) has the molecular formula C11H8ClFN2O and a molecular weight of 238.65 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one
PubChem CID136740682
Molecular FormulaC11H8ClFN2O
Molecular Weight238.65 g/mol
Exact Mass238.03
IUPAC Name4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(-c2ccccc2F)[nH]1
InChIInChI=1S/C11H8ClFN2O/c12-6-7-5-10(16)15-11(14-7)8-3-1-2-4-9(8)13/h1-5H,6H2,(H,14,15,16)
InChIKeyUPVJYNSSYBBHPX-UHFFFAOYSA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136740728
2-(2-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136668742
4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one
CID 136829218
4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one
CID 135978468
4-(2-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692393
2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one
CID 136715451
2-ethyl-4-(2-fluorophenyl)-1H-pyrimidin-6-one
CID 136692389
4-ethyl-2-(2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 136668750
4-(2-fluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137000862
2-[2-(2-fluorophenyl)-3H-benzimidazol-5-yl]acetic acid
CID 82141996
4-(2-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136883194
2-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136967064

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one (CID 136740682) is 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one is O=c1cc(CCl)nc(-c2ccccc2F)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one?
The InChIKey is UPVJYNSSYBBHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O/c12-6-7-5-10(16)15-11(14-7)8-3-1-2-4-9(8)13/h1-5H,6H2,(H,14,15,16).
What are the key properties of 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one?
4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one has a molecular weight of 238.65 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136740682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).