4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol

C8H14N4OS — CID 61297348

IUPAC4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol
SMILESNc1cc(N)nc(SCCCCO)n1
InChIInChI=1S/C8H14N4OS/c9-6-5-7(10)12-8(11-6)14-4-2-1-3-13/h5,13H,1-4H2,(H4,9,10,11,12)
InChIKeyJFTLVULZCQHLBW-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.51
Rot. Bonds5

About 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol

4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol (PubChem CID 61297348) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol
PubChem CID61297348
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol
SMILESNc1cc(N)nc(SCCCCO)n1
InChIInChI=1S/C8H14N4OS/c9-6-5-7(10)12-8(11-6)14-4-2-1-3-13/h5,13H,1-4H2,(H4,9,10,11,12)
InChIKeyJFTLVULZCQHLBW-UHFFFAOYSA-N
XLogP0.51
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.51
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 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol?
The IUPAC name of 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol (CID 61297348) is 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol?
The canonical SMILES for 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol is Nc1cc(N)nc(SCCCCO)n1.
What is the InChIKey of 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol?
The InChIKey is JFTLVULZCQHLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c9-6-5-7(10)12-8(11-6)14-4-2-1-3-13/h5,13H,1-4H2,(H4,9,10,11,12).
What are the key properties of 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol?
4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol has a molecular weight of 214.29 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 61297348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).