2-methylsulfanyl-4-tridecan-7-ylpyrimidine

C18H32N2S — CID 155462393

IUPAC2-methylsulfanyl-4-tridecan-7-ylpyrimidine
SMILESCCCCCCC(CCCCCC)c1ccnc(SC)n1
InChIInChI=1S/C18H32N2S/c1-4-6-8-10-12-16(13-11-9-7-5-2)17-14-15-19-18(20-17)21-3/h14-16H,4-13H2,1-3H3
InChIKeyUQDDHADQIQMJDK-UHFFFAOYSA-N
MW308.53 g/mol
LogP6.22
Rot. Bonds12

About 2-methylsulfanyl-4-tridecan-7-ylpyrimidine

2-methylsulfanyl-4-tridecan-7-ylpyrimidine (PubChem CID 155462393) has the molecular formula C18H32N2S and a molecular weight of 308.53 g/mol. Its IUPAC name is 2-methylsulfanyl-4-tridecan-7-ylpyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-tridecan-7-ylpyrimidine
PubChem CID155462393
Molecular FormulaC18H32N2S
Molecular Weight308.53 g/mol
Exact Mass308.23
IUPAC Name2-methylsulfanyl-4-tridecan-7-ylpyrimidine
SMILESCCCCCCC(CCCCCC)c1ccnc(SC)n1
InChIInChI=1S/C18H32N2S/c1-4-6-8-10-12-16(13-11-9-7-5-2)17-14-15-19-18(20-17)21-3/h14-16H,4-13H2,1-3H3
InChIKeyUQDDHADQIQMJDK-UHFFFAOYSA-N
XLogP6.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylsulfanyl-4-tridecan-7-ylpyrimidine 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 2-methylsulfanyl-4-tridecan-7-ylpyrimidine?
The IUPAC name of 2-methylsulfanyl-4-tridecan-7-ylpyrimidine (CID 155462393) is 2-methylsulfanyl-4-tridecan-7-ylpyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-tridecan-7-ylpyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-tridecan-7-ylpyrimidine is CCCCCCC(CCCCCC)c1ccnc(SC)n1.
What is the InChIKey of 2-methylsulfanyl-4-tridecan-7-ylpyrimidine?
The InChIKey is UQDDHADQIQMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c1-4-6-8-10-12-16(13-11-9-7-5-2)17-14-15-19-18(20-17)21-3/h14-16H,4-13H2,1-3H3.
What are the key properties of 2-methylsulfanyl-4-tridecan-7-ylpyrimidine?
2-methylsulfanyl-4-tridecan-7-ylpyrimidine has a molecular weight of 308.53 g/mol, XLogP of 6.22, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-tridecan-7-ylpyrimidine is sourced from PubChem (CID 155462393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).