6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one

C12H11ClN2OS — CID 14222690

IUPAC6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one
SMILESCSc1nc(=O)cc(CCl)n1-c1ccccc1
InChIInChI=1S/C12H11ClN2OS/c1-17-12-14-11(16)7-10(8-13)15(12)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyJJVICMOYSBDEHD-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.69
Rot. Bonds3

About 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one

6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one (PubChem CID 14222690) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one
PubChem CID14222690
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one
SMILESCSc1nc(=O)cc(CCl)n1-c1ccccc1
InChIInChI=1S/C12H11ClN2OS/c1-17-12-14-11(16)7-10(8-13)15(12)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyJJVICMOYSBDEHD-UHFFFAOYSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-5-methyl-2-methylsulfanyl-3-phenylpyrimidin-4-one
CID 70242692
2-methylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8001799
[5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate
CID 67819800
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 11483531
2,5-dichloro-6-methyl-3-phenylpyrimidin-4-one
CID 154123785
methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate
CID 23276189
2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 917293
1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
CID 12946546
2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione
CID 14640622
6-methyl-2-methylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4068171
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one?
The IUPAC name of 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one (CID 14222690) is 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one?
The canonical SMILES for 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one is CSc1nc(=O)cc(CCl)n1-c1ccccc1.
What is the InChIKey of 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one?
The InChIKey is JJVICMOYSBDEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-17-12-14-11(16)7-10(8-13)15(12)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one?
6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one has a molecular weight of 266.75 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one is sourced from PubChem (CID 14222690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).