2-dodecylsulfanylpyrimidin-5-amine

C16H29N3S — CID 142487378

IUPAC2-dodecylsulfanylpyrimidin-5-amine
SMILESCCCCCCCCCCCCSc1ncc(N)cn1
InChIInChI=1S/C16H29N3S/c1-2-3-4-5-6-7-8-9-10-11-12-20-16-18-13-15(17)14-19-16/h13-14H,2-12,17H2,1H3
InChIKeyZDOCADYUEQPOPY-UHFFFAOYSA-N
MW295.50 g/mol
LogP5.07
Rot. Bonds12

About 2-dodecylsulfanylpyrimidin-5-amine

2-dodecylsulfanylpyrimidin-5-amine (PubChem CID 142487378) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-dodecylsulfanylpyrimidin-5-amine.

Molecular Properties

Compound Name2-dodecylsulfanylpyrimidin-5-amine
PubChem CID142487378
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name2-dodecylsulfanylpyrimidin-5-amine
SMILESCCCCCCCCCCCCSc1ncc(N)cn1
InChIInChI=1S/C16H29N3S/c1-2-3-4-5-6-7-8-9-10-11-12-20-16-18-13-15(17)14-19-16/h13-14H,2-12,17H2,1H3
InChIKeyZDOCADYUEQPOPY-UHFFFAOYSA-N
XLogP5.07
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dodecylsulfanylpyrimidin-5-amine?
The IUPAC name of 2-dodecylsulfanylpyrimidin-5-amine (CID 142487378) is 2-dodecylsulfanylpyrimidin-5-amine.
What is the SMILES notation for 2-dodecylsulfanylpyrimidin-5-amine?
The canonical SMILES for 2-dodecylsulfanylpyrimidin-5-amine is CCCCCCCCCCCCSc1ncc(N)cn1.
What is the InChIKey of 2-dodecylsulfanylpyrimidin-5-amine?
The InChIKey is ZDOCADYUEQPOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-2-3-4-5-6-7-8-9-10-11-12-20-16-18-13-15(17)14-19-16/h13-14H,2-12,17H2,1H3.
What are the key properties of 2-dodecylsulfanylpyrimidin-5-amine?
2-dodecylsulfanylpyrimidin-5-amine has a molecular weight of 295.50 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanylpyrimidin-5-amine is sourced from PubChem (CID 142487378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).