2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one

C13H13ClN2O2S — CID 135907581

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1
InChIInChI=1S/C13H13ClN2O2S/c1-18-7-10-6-12(17)16-13(15-10)19-8-9-4-2-3-5-11(9)14/h2-6H,7-8H2,1H3,(H,15,16,17)
InChIKeyYLDWSMCUUJBVOR-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.86
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one

2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 135907581) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID135907581
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1
InChIInChI=1S/C13H13ClN2O2S/c1-18-7-10-6-12(17)16-13(15-10)19-8-9-4-2-3-5-11(9)14/h2-6H,7-8H2,1H3,(H,15,16,17)
InChIKeyYLDWSMCUUJBVOR-UHFFFAOYSA-N
XLogP2.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 135907581) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is YLDWSMCUUJBVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-18-7-10-6-12(17)16-13(15-10)19-8-9-4-2-3-5-11(9)14/h2-6H,7-8H2,1H3,(H,15,16,17).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 296.78 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135907581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).