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

C9H17N5O — CID 135768770

IUPAC3-oxido-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/h6,9,12H,1-5,10-11H2
InChIKeyUFSRMYCAJPRJQB-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.97
Rot. Bonds1

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

3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine (PubChem CID 135768770) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine.

Molecular Properties

Compound Name3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine
PubChem CID135768770
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name3-oxido-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/h6,9,12H,1-5,10-11H2
InChIKeyUFSRMYCAJPRJQB-UHFFFAOYSA-N
XLogP-0.97
TPSA93.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine?
The IUPAC name of 3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine (CID 135768770) is 3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine.
What is the SMILES notation for 3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine?
The canonical SMILES for 3-oxido-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-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine?
The InChIKey is UFSRMYCAJPRJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,9,12H,1-5,10-11H2.
What are the key properties of 3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine?
3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine has a molecular weight of 211.27 g/mol, XLogP of -0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-6-piperidin-1-yl-1,2-dihydropyrimidin-3-ium-2,4-diamine is sourced from PubChem (CID 135768770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).