2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine

C14H15ClN2O2S — CID 2745146

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine
SMILESCOC(OC)c1ccnc(SCc2ccccc2Cl)n1
InChIInChI=1S/C14H15ClN2O2S/c1-18-13(19-2)12-7-8-16-14(17-12)20-9-10-5-3-4-6-11(10)15/h3-8,13H,9H2,1-2H3
InChIKeySOLPVNBNYVMXOI-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.71
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine

2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine (PubChem CID 2745146) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine
PubChem CID2745146
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine
SMILESCOC(OC)c1ccnc(SCc2ccccc2Cl)n1
InChIInChI=1S/C14H15ClN2O2S/c1-18-13(19-2)12-7-8-16-14(17-12)20-9-10-5-3-4-6-11(10)15/h3-8,13H,9H2,1-2H3
InChIKeySOLPVNBNYVMXOI-UHFFFAOYSA-N
XLogP3.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine (CID 2745146) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine is COC(OC)c1ccnc(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine?
The InChIKey is SOLPVNBNYVMXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-18-13(19-2)12-7-8-16-14(17-12)20-9-10-5-3-4-6-11(10)15/h3-8,13H,9H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine?
2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine has a molecular weight of 310.81 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(dimethoxymethyl)pyrimidine is sourced from PubChem (CID 2745146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).