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

C9H17N5O4S — CID 67894556

IUPAC(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate
SMILESNC1=NC(N2CCCCC2)=CC(N)N1OS(=O)(=O)O
InChIInChI=1S/C9H17N5O4S/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)
InChIKeyDBSHPGZHLQNMSU-UHFFFAOYSA-N
MW291.33 g/mol
LogP-1.04
Rot. Bonds3

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

(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate (PubChem CID 67894556) has the molecular formula C9H17N5O4S and a molecular weight of 291.33 g/mol. Its IUPAC name is (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate
PubChem CID67894556
Molecular FormulaC9H17N5O4S
Molecular Weight291.33 g/mol
Exact Mass291.10
IUPAC Name(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate
SMILESNC1=NC(N2CCCCC2)=CC(N)N1OS(=O)(=O)O
InChIInChI=1S/C9H17N5O4S/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)
InChIKeyDBSHPGZHLQNMSU-UHFFFAOYSA-N
XLogP-1.04
TPSA134.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-1.04
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?
The IUPAC name of (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate (CID 67894556) is (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate.
What is the SMILES notation for (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate?
The canonical SMILES for (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate is NC1=NC(N2CCCCC2)=CC(N)N1OS(=O)(=O)O.
What is the InChIKey of (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate?
The InChIKey is DBSHPGZHLQNMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O4S/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).
What are the key properties of (2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate?
(2,4-diamino-6-piperidin-1-yl-4H-pyrimidin-3-yl) hydrogen sulfate has a molecular weight of 291.33 g/mol, XLogP of -1.04, 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 is sourced from PubChem (CID 67894556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).