3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C13H24N4OS2 — CID 106311792

IUPAC3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCCNc1cc(NCCSCCCO)nc(SC)n1
InChIInChI=1S/C13H24N4OS2/c1-3-5-14-11-10-12(17-13(16-11)19-2)15-6-9-20-8-4-7-18/h10,18H,3-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyFKQHXVMRXIODFF-UHFFFAOYSA-N
MW316.50 g/mol
LogP2.55
Rot. Bonds11

About 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311792) has the molecular formula C13H24N4OS2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311792
Molecular FormulaC13H24N4OS2
Molecular Weight316.50 g/mol
Exact Mass316.14
IUPAC Name3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCCNc1cc(NCCSCCCO)nc(SC)n1
InChIInChI=1S/C13H24N4OS2/c1-3-5-14-11-10-12(17-13(16-11)19-2)15-6-9-20-8-4-7-18/h10,18H,3-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyFKQHXVMRXIODFF-UHFFFAOYSA-N
XLogP2.55
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol with MolForge

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Related Compounds

3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311324
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311652
4-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 80852755
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 80780195
2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]ethanol
CID 80765964
5-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 106138292
2-methylsulfanyl-4-N-(2-methylsulfinylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 113480695
4-methoxy-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 106163156
3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311799
4-N,4-N-dimethyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80765397

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311792) is 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CCCNc1cc(NCCSCCCO)nc(SC)n1.
What is the InChIKey of 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is FKQHXVMRXIODFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS2/c1-3-5-14-11-10-12(17-13(16-11)19-2)15-6-9-20-8-4-7-18/h10,18H,3-9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 316.50 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).