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

C11H9ClN2O — CID 135504753

IUPAC4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C11H9ClN2O/c12-7-9-6-10(15)14-11(13-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14,15)
InChIKeyBFGHBQQZXUJZNO-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.18
Rot. Bonds2

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

4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one (PubChem CID 135504753) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one
PubChem CID135504753
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C11H9ClN2O/c12-7-9-6-10(15)14-11(13-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14,15)
InChIKeyBFGHBQQZXUJZNO-UHFFFAOYSA-N
XLogP2.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-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-2,6-diphenyl-5-pyrimidinecarbonitrile
CID 135409737
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
2-Ethyl-6-phenyl-4(3H)-pyrimidinone
CID 135473407

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one (CID 135504753) is 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one is O=c1cc(CCl)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is BFGHBQQZXUJZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c12-7-9-6-10(15)14-11(13-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14,15).
What are the key properties of 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one?
4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 220.66 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135504753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).