(2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate

C9H15N5O4S — CID 138113345

IUPAC(2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate
SMILES[H]/N=c1\cc(N2CCCCC2)nc(N)n1OS(=O)(=O)O
InChIInChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6,10H,1-5H2,(H2,11,12)(H,15,16,17)/b10-7+
InChIKeyKVOZMWUBYWDGEX-JXMROGBWSA-N
MW289.32 g/mol
LogP-0.83
Rot. Bonds3

About (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate

(2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate (PubChem CID 138113345) has the molecular formula C9H15N5O4S and a molecular weight of 289.32 g/mol. Its IUPAC name is (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate
PubChem CID138113345
Molecular FormulaC9H15N5O4S
Molecular Weight289.32 g/mol
Exact Mass289.08
IUPAC Name(2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate
SMILES[H]/N=c1\cc(N2CCCCC2)nc(N)n1OS(=O)(=O)O
InChIInChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6,10H,1-5H2,(H2,11,12)(H,15,16,17)/b10-7+
InChIKeyKVOZMWUBYWDGEX-JXMROGBWSA-N
XLogP-0.83
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 5-0.83
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-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate?
The IUPAC name of (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate (CID 138113345) is (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate.
What is the SMILES notation for (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate?
The canonical SMILES for (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate is [H]/N=c1\cc(N2CCCCC2)nc(N)n1OS(=O)(=O)O.
What is the InChIKey of (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate?
The InChIKey is KVOZMWUBYWDGEX-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6,10H,1-5H2,(H2,11,12)(H,15,16,17)/b10-7+.
What are the key properties of (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate?
(2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate has a molecular weight of 289.32 g/mol, XLogP of -0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-imino-4-piperidin-1-ylpyrimidin-1-yl) hydrogen sulfate is sourced from PubChem (CID 138113345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).