4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile

C12H18N4OS2 — CID 15370314

IUPAC4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(SCCCCCCO)nc(N)c1C#N
InChIInChI=1S/C12H18N4OS2/c1-18-11-9(8-13)10(14)15-12(16-11)19-7-5-3-2-4-6-17/h17H,2-7H2,1H3,(H2,14,15,16)
InChIKeyAYFPKTSVQYCVAJ-UHFFFAOYSA-N
MW298.44 g/mol
LogP2.30
Rot. Bonds8

About 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile

4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 15370314) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID15370314
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(SCCCCCCO)nc(N)c1C#N
InChIInChI=1S/C12H18N4OS2/c1-18-11-9(8-13)10(14)15-12(16-11)19-7-5-3-2-4-6-17/h17H,2-7H2,1H3,(H2,14,15,16)
InChIKeyAYFPKTSVQYCVAJ-UHFFFAOYSA-N
XLogP2.30
TPSA95.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile (CID 15370314) is 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(SCCCCCCO)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is AYFPKTSVQYCVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-18-11-9(8-13)10(14)15-12(16-11)19-7-5-3-2-4-6-17/h17H,2-7H2,1H3,(H2,14,15,16).
What are the key properties of 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 298.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(6-hydroxyhexylsulfanyl)-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 15370314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).