4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

C12H18N4S2 — CID 10902084

IUPAC4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCSc1nc(N)c(C#N)c(SC)n1
InChIInChI=1S/C12H18N4S2/c1-3-4-5-6-7-18-12-15-10(14)9(8-13)11(16-12)17-2/h3-7H2,1-2H3,(H2,14,15,16)
InChIKeyWNRKGZZNQHOZSS-UHFFFAOYSA-N
MW282.44 g/mol
LogP3.32
Rot. Bonds7

About 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 10902084) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID10902084
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCSc1nc(N)c(C#N)c(SC)n1
InChIInChI=1S/C12H18N4S2/c1-3-4-5-6-7-18-12-15-10(14)9(8-13)11(16-12)17-2/h3-7H2,1-2H3,(H2,14,15,16)
InChIKeyWNRKGZZNQHOZSS-UHFFFAOYSA-N
XLogP3.32
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile 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 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 10902084) is 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is CCCCCCSc1nc(N)c(C#N)c(SC)n1.
What is the InChIKey of 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is WNRKGZZNQHOZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-3-4-5-6-7-18-12-15-10(14)9(8-13)11(16-12)17-2/h3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 282.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hexylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 10902084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).