(3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

C19H24N6O2 — CID 155551465

IUPAC(3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(NCc3ccccc3)nc2)C1
InChIInChI=1S/C19H24N6O2/c26-18(27)17-6-15(7-20-13-17)11-24-25-12-16-9-22-19(23-10-16)21-8-14-4-2-1-3-5-14/h1-5,9-10,12,15,17,20,24H,6-8,11,13H2,(H,26,27)(H,21,22,23)/b25-12+/t15-,17+/m0/s1
InChIKeyYAITTYULMAIWAL-LMJLMGRBSA-N
MW368.44 g/mol
LogP1.32
Rot. Bonds8

About (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155551465) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155551465
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name(3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(NCc3ccccc3)nc2)C1
InChIInChI=1S/C19H24N6O2/c26-18(27)17-6-15(7-20-13-17)11-24-25-12-16-9-22-19(23-10-16)21-8-14-4-2-1-3-5-14/h1-5,9-10,12,15,17,20,24H,6-8,11,13H2,(H,26,27)(H,21,22,23)/b25-12+/t15-,17+/m0/s1
InChIKeyYAITTYULMAIWAL-LMJLMGRBSA-N
XLogP1.32
TPSA111.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155551465) is (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(NCc3ccccc3)nc2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is YAITTYULMAIWAL-LMJLMGRBSA-N. The full InChI is InChI=1S/C19H24N6O2/c26-18(27)17-6-15(7-20-13-17)11-24-25-12-16-9-22-19(23-10-16)21-8-14-4-2-1-3-5-14/h1-5,9-10,12,15,17,20,24H,6-8,11,13H2,(H,26,27)(H,21,22,23)/b25-12+/t15-,17+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(2E)-2-[[2-(benzylamino)pyrimidin-5-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155551465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).