methyl 4-methylsulfanylpyrimidine-5-carboxylate

C7H8N2O2S — CID 130484620

IUPACmethyl 4-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1SC
InChIInChI=1S/C7H8N2O2S/c1-11-7(10)5-3-8-4-9-6(5)12-2/h3-4H,1-2H3
InChIKeyDQHIXXAVTSWNST-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.99
Rot. Bonds2

About methyl 4-methylsulfanylpyrimidine-5-carboxylate

methyl 4-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 130484620) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is methyl 4-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanylpyrimidine-5-carboxylate
PubChem CID130484620
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Namemethyl 4-methylsulfanylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1SC
InChIInChI=1S/C7H8N2O2S/c1-11-7(10)5-3-8-4-9-6(5)12-2/h3-4H,1-2H3
InChIKeyDQHIXXAVTSWNST-UHFFFAOYSA-N
XLogP0.99
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-methylsulfanylpyrimidine-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 4-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methylsulfanylpyrimidine-5-carboxylate (CID 130484620) is methyl 4-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methylsulfanylpyrimidine-5-carboxylate is COC(=O)c1cncnc1SC.
What is the InChIKey of methyl 4-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is DQHIXXAVTSWNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-11-7(10)5-3-8-4-9-6(5)12-2/h3-4H,1-2H3.
What are the key properties of methyl 4-methylsulfanylpyrimidine-5-carboxylate?
methyl 4-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 184.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 130484620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).