4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one

C12H11BrN2O — CID 136704223

IUPAC4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one
SMILESCC(Br)c1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C12H11BrN2O/c1-8(13)10-7-11(16)15-12(14-10)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16)
InChIKeyBLOVXJUOSUUOAB-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.89
Rot. Bonds2

About 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one

4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one (PubChem CID 136704223) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one
PubChem CID136704223
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one
SMILESCC(Br)c1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C12H11BrN2O/c1-8(13)10-7-11(16)15-12(14-10)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16)
InChIKeyBLOVXJUOSUUOAB-UHFFFAOYSA-N
XLogP2.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-bromoethyl)-2-phenyl-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

Related Compounds

2-Methyl-6-phenyl-4-pyrimidinol
CID 135443077
6-Methyl-2-phenylpyrimidin-4-ol
CID 135448999
2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
2-Phenylpyrimidine-4,6-diol
CID 241011
2-Phenylpyrimidin-4-ol
CID 259156
5,6-Diamino-2-phenylpyrimidin-4(3H)-one
CID 135401368
5-Methyl-2,6-diphenyl-4-pyrimidinol
CID 135401354
6-Methyl-2-(3-methylphenyl)pyrimidin-4-ol
CID 135472983
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
2-Ethyl-6-phenyl-4(3H)-pyrimidinone
CID 135473407
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one (CID 136704223) is 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one is CC(Br)c1cc(=O)[nH]c(-c2ccccc2)n1.
What is the InChIKey of 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is BLOVXJUOSUUOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-8(13)10-7-11(16)15-12(14-10)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15,16).
What are the key properties of 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one?
4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 279.14 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136704223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).