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

C16H26N4S2 — CID 3387230

IUPAC2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCCCCCSc1nc(N)nc(SC)c1C#N
InChIInChI=1S/C16H26N4S2/c1-3-4-5-6-7-8-9-10-11-22-15-13(12-17)14(21-2)19-16(18)20-15/h3-11H2,1-2H3,(H2,18,19,20)
InChIKeyNMPVFQLZJSPAMR-UHFFFAOYSA-N
MW338.55 g/mol
LogP4.89
Rot. Bonds11

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

2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 3387230) has the molecular formula C16H26N4S2 and a molecular weight of 338.55 g/mol. Its IUPAC name is 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID3387230
Molecular FormulaC16H26N4S2
Molecular Weight338.55 g/mol
Exact Mass338.16
IUPAC Name2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCCCCCSc1nc(N)nc(SC)c1C#N
InChIInChI=1S/C16H26N4S2/c1-3-4-5-6-7-8-9-10-11-22-15-13(12-17)14(21-2)19-16(18)20-15/h3-11H2,1-2H3,(H2,18,19,20)
InChIKeyNMPVFQLZJSPAMR-UHFFFAOYSA-N
XLogP4.89
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 3387230) is 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is CCCCCCCCCCSc1nc(N)nc(SC)c1C#N.
What is the InChIKey of 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is NMPVFQLZJSPAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S2/c1-3-4-5-6-7-8-9-10-11-22-15-13(12-17)14(21-2)19-16(18)20-15/h3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 338.55 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-decylsulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 3387230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).