5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C13H13ClN2OS — CID 114205205

IUPAC5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1cccc(SCc2ncc(CCl)c(=O)[nH]2)c1
InChIInChI=1S/C13H13ClN2OS/c1-9-3-2-4-11(5-9)18-8-12-15-7-10(6-14)13(17)16-12/h2-5,7H,6,8H2,1H3,(H,15,16,17)
InChIKeyDDXBYXQGHCFDGZ-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.11
Rot. Bonds4

About 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 114205205) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID114205205
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1cccc(SCc2ncc(CCl)c(=O)[nH]2)c1
InChIInChI=1S/C13H13ClN2OS/c1-9-3-2-4-11(5-9)18-8-12-15-7-10(6-14)13(17)16-12/h2-5,7H,6,8H2,1H3,(H,15,16,17)
InChIKeyDDXBYXQGHCFDGZ-UHFFFAOYSA-N
XLogP3.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.11
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

4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66286367
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66316784
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66158855
2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde
CID 66088379
3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
CID 176681864
2-amino-5-(3-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 121220739
1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66088965
4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 66112549
2-[(3-hydroxyphenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 104590614
[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanol
CID 66160042
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287561
1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 114205205) is 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1cccc(SCc2ncc(CCl)c(=O)[nH]2)c1.
What is the InChIKey of 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is DDXBYXQGHCFDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-9-3-2-4-11(5-9)18-8-12-15-7-10(6-14)13(17)16-12/h2-5,7H,6,8H2,1H3,(H,15,16,17).
What are the key properties of 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 280.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114205205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).