3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine

C9H18N5O+ — CID 23166399

IUPAC3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine
SMILESNC1=[N+](O)C(N)NC(N2CCCCC2)=C1
InChIInChI=1S/C9H17N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,9,15H,1-5,11H2,(H2,10,12)/p+1
InChIKeyKLGMASRMFIIUIK-UHFFFAOYSA-O
MW212.28 g/mol
LogP-1.08
Rot. Bonds1

About 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine

3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine (PubChem CID 23166399) has the molecular formula C9H18N5O+ and a molecular weight of 212.28 g/mol. Its IUPAC name is 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine.

Molecular Properties

Compound Name3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine
PubChem CID23166399
Molecular FormulaC9H18N5O+
Molecular Weight212.28 g/mol
Exact Mass212.15
IUPAC Name3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine
SMILESNC1=[N+](O)C(N)NC(N2CCCCC2)=C1
InChIInChI=1S/C9H17N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,9,15H,1-5,11H2,(H2,10,12)/p+1
InChIKeyKLGMASRMFIIUIK-UHFFFAOYSA-O
XLogP-1.08
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine?
The IUPAC name of 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine (CID 23166399) is 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine.
What is the SMILES notation for 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine?
The canonical SMILES for 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine is NC1=[N+](O)C(N)NC(N2CCCCC2)=C1.
What is the InChIKey of 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine?
The InChIKey is KLGMASRMFIIUIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,9,15H,1-5,11H2,(H2,10,12)/p+1.
What are the key properties of 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine?
3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine has a molecular weight of 212.28 g/mol, XLogP of -1.08, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine is sourced from PubChem (CID 23166399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).