6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine

C11H11ClN4S — CID 80892292

IUPAC6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(Sc2cccc(Cl)c2)nc(N)n1
InChIInChI=1S/C11H11ClN4S/c1-14-9-6-10(16-11(13)15-9)17-8-4-2-3-7(12)5-8/h2-6H,1H3,(H3,13,14,15,16)
InChIKeyVEDGNNCCGHJEES-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.91
Rot. Bonds3

About 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine

6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80892292) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine
PubChem CID80892292
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(Sc2cccc(Cl)c2)nc(N)n1
InChIInChI=1S/C11H11ClN4S/c1-14-9-6-10(16-11(13)15-9)17-8-4-2-3-7(12)5-8/h2-6H,1H3,(H3,13,14,15,16)
InChIKeyVEDGNNCCGHJEES-UHFFFAOYSA-N
XLogP2.91
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine 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 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine (CID 80892292) is 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine is CNc1cc(Sc2cccc(Cl)c2)nc(N)n1.
What is the InChIKey of 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is VEDGNNCCGHJEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-14-9-6-10(16-11(13)15-9)17-8-4-2-3-7(12)5-8/h2-6H,1H3,(H3,13,14,15,16).
What are the key properties of 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine?
6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 266.76 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)sulfanyl-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80892292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).