(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate

C9H19N5O5S — CID 173250989

IUPAC(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate
SMILESNC1=NC(N2CCCCC2)=CC(N)N1OS(=O)(=O)O.O
InChIInChI=1S/C9H17N5O4S.H2O/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17;/h6-7H,1-5,10H2,(H2,11,12)(H,15,16,17);1H2
InChIKeyQHVLVYNVJUBBFS-UHFFFAOYSA-N
MW309.35 g/mol
LogP-1.86
Rot. Bonds3

About (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate

(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate (PubChem CID 173250989) has the molecular formula C9H19N5O5S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate.

Molecular Properties

Compound Name(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate
PubChem CID173250989
Molecular FormulaC9H19N5O5S
Molecular Weight309.35 g/mol
Exact Mass309.11
IUPAC Name(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate
SMILESNC1=NC(N2CCCCC2)=CC(N)N1OS(=O)(=O)O.O
InChIInChI=1S/C9H17N5O4S.H2O/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17;/h6-7H,1-5,10H2,(H2,11,12)(H,15,16,17);1H2
InChIKeyQHVLVYNVJUBBFS-UHFFFAOYSA-N
XLogP-1.86
TPSA165.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate?
The IUPAC name of (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate (CID 173250989) is (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate.
What is the SMILES notation for (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate?
The canonical SMILES for (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate is NC1=NC(N2CCCCC2)=CC(N)N1OS(=O)(=O)O.O.
What is the InChIKey of (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate?
The InChIKey is QHVLVYNVJUBBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O4S.H2O/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17;/h6-7H,1-5,10H2,(H2,11,12)(H,15,16,17);1H2.
What are the key properties of (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate?
(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate has a molecular weight of 309.35 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate;hydrate is sourced from PubChem (CID 173250989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).