3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C11H20N4OS — CID 106311818

IUPAC3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCNc1ncc(C)c(NCCSCCCO)n1
InChIInChI=1S/C11H20N4OS/c1-9-8-14-11(12-2)15-10(9)13-4-7-17-6-3-5-16/h8,16H,3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeyGJYBMEXSBYVCEG-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.35
Rot. Bonds8

About 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311818) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311818
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCNc1ncc(C)c(NCCSCCCO)n1
InChIInChI=1S/C11H20N4OS/c1-9-8-14-11(12-2)15-10(9)13-4-7-17-6-3-5-16/h8,16H,3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeyGJYBMEXSBYVCEG-UHFFFAOYSA-N
XLogP1.35
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
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 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311818) is 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CNc1ncc(C)c(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is GJYBMEXSBYVCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-9-8-14-11(12-2)15-10(9)13-4-7-17-6-3-5-16/h8,16H,3-7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).