methyl 2-benzylsulfanylpyrimidine-5-carboxylate

C13H12N2O2S — CID 57450173

IUPACmethyl 2-benzylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(SCc2ccccc2)nc1
InChIInChI=1S/C13H12N2O2S/c1-17-12(16)11-7-14-13(15-8-11)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyPDSDTSSLFDCAIS-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-benzylsulfanylpyrimidine-5-carboxylate

methyl 2-benzylsulfanylpyrimidine-5-carboxylate (PubChem CID 57450173) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is methyl 2-benzylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanylpyrimidine-5-carboxylate
PubChem CID57450173
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Namemethyl 2-benzylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(SCc2ccccc2)nc1
InChIInChI=1S/C13H12N2O2S/c1-17-12(16)11-7-14-13(15-8-11)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyPDSDTSSLFDCAIS-UHFFFAOYSA-N
XLogP2.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-benzylsulfanylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-benzylsulfanylpyrimidine-5-carboxylate (CID 57450173) is methyl 2-benzylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-benzylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-benzylsulfanylpyrimidine-5-carboxylate is COC(=O)c1cnc(SCc2ccccc2)nc1.
What is the InChIKey of methyl 2-benzylsulfanylpyrimidine-5-carboxylate?
The InChIKey is PDSDTSSLFDCAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-17-12(16)11-7-14-13(15-8-11)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 2-benzylsulfanylpyrimidine-5-carboxylate?
methyl 2-benzylsulfanylpyrimidine-5-carboxylate has a molecular weight of 260.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 57450173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).