4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid

C11H14N4O2 — CID 57461715

IUPAC4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(/N=C/c2ccncn2)CC1
InChIInChI=1S/C11H14N4O2/c16-11(17)15-5-2-9(3-6-15)13-7-10-1-4-12-8-14-10/h1,4,7-9H,2-3,5-6H2,(H,16,17)/b13-7+
InChIKeyOLEVEODTASNIHG-NTUHNPAUSA-N
MW234.26 g/mol
LogP1.04
Rot. Bonds2

About 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid

4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid (PubChem CID 57461715) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid
PubChem CID57461715
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(/N=C/c2ccncn2)CC1
InChIInChI=1S/C11H14N4O2/c16-11(17)15-5-2-9(3-6-15)13-7-10-1-4-12-8-14-10/h1,4,7-9H,2-3,5-6H2,(H,16,17)/b13-7+
InChIKeyOLEVEODTASNIHG-NTUHNPAUSA-N
XLogP1.04
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid?
The IUPAC name of 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid (CID 57461715) is 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid is O=C(O)N1CCC(/N=C/c2ccncn2)CC1.
What is the InChIKey of 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid?
The InChIKey is OLEVEODTASNIHG-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H14N4O2/c16-11(17)15-5-2-9(3-6-15)13-7-10-1-4-12-8-14-10/h1,4,7-9H,2-3,5-6H2,(H,16,17)/b13-7+.
What are the key properties of 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid?
4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid has a molecular weight of 234.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylmethylideneamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 57461715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).