3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

C13H24N4OS — CID 106311687

IUPAC3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCCCc1nc(N)c(C)c(NCCSCCCO)n1
InChIInChI=1S/C13H24N4OS/c1-3-5-11-16-12(14)10(2)13(17-11)15-6-9-19-8-4-7-18/h18H,3-9H2,1-2H3,(H3,14,15,16,17)
InChIKeyRUURUQVEXMXJTA-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.85
Rot. Bonds9

About 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311687) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106311687
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCCCc1nc(N)c(C)c(NCCSCCCO)n1
InChIInChI=1S/C13H24N4OS/c1-3-5-11-16-12(14)10(2)13(17-11)15-6-9-19-8-4-7-18/h18H,3-9H2,1-2H3,(H3,14,15,16,17)
InChIKeyRUURUQVEXMXJTA-UHFFFAOYSA-N
XLogP1.85
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.85
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-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 106311687) is 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is CCCc1nc(N)c(C)c(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is RUURUQVEXMXJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-3-5-11-16-12(14)10(2)13(17-11)15-6-9-19-8-4-7-18/h18H,3-9H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 284.43 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).