2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one

C10H7BrClN3O — CID 136715451

IUPAC2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(-c2ccc(Br)cn2)[nH]1
InChIInChI=1S/C10H7BrClN3O/c11-6-1-2-8(13-5-6)10-14-7(4-12)3-9(16)15-10/h1-3,5H,4H2,(H,14,15,16)
InChIKeyQZNHJYHGUIALAY-UHFFFAOYSA-N
MW300.54 g/mol
LogP2.33
Rot. Bonds2

About 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one

2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one (PubChem CID 136715451) has the molecular formula C10H7BrClN3O and a molecular weight of 300.54 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one
PubChem CID136715451
Molecular FormulaC10H7BrClN3O
Molecular Weight300.54 g/mol
Exact Mass298.95
IUPAC Name2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(-c2ccc(Br)cn2)[nH]1
InChIInChI=1S/C10H7BrClN3O/c11-6-1-2-8(13-5-6)10-14-7(4-12)3-9(16)15-10/h1-3,5H,4H2,(H,14,15,16)
InChIKeyQZNHJYHGUIALAY-UHFFFAOYSA-N
XLogP2.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-pyridinyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136715502
4-(chloromethyl)-2-(2-fluorophenyl)-1H-pyrimidin-6-one
CID 136740682
4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one
CID 135978468
2-(5-bromo-2-pyridinyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 113393855
4-amino-2-(5-bromo-2-pyridinyl)-5-methyl-1H-pyrimidin-6-one
CID 136715399
4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one
CID 136829218
5-bromo-2-(5-bromo-2-pyridinyl)pyridine
CID 10903103
4-(chloromethyl)-2-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one
CID 136713380
2-(5-bromo-2-pyridinyl)-6-methyl-1H-benzimidazole
CID 62958312
2-(5-bromo-2-pyridinyl)-5-ethoxy-1H-imidazo[4,5-b]pyridine
CID 79816067
2-(5-bromo-2-pyridinyl)-3H-benzimidazole-5-carboxylic acid
CID 55153437
2-(3-bromo-2-pyridinyl)-4-ethyl-1H-pyrimidin-6-one
CID 136715411

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one (CID 136715451) is 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one is O=c1cc(CCl)nc(-c2ccc(Br)cn2)[nH]1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one?
The InChIKey is QZNHJYHGUIALAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3O/c11-6-1-2-8(13-5-6)10-14-7(4-12)3-9(16)15-10/h1-3,5H,4H2,(H,14,15,16).
What are the key properties of 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one?
2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one has a molecular weight of 300.54 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-4-(chloromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136715451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).