1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C19H24N4O2 — CID 113193957

IUPAC1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccnc(NCCCc3ccccc3)n2)CC1
InChIInChI=1S/C19H24N4O2/c24-18(25)16-9-13-23(14-10-16)17-8-12-21-19(22-17)20-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,12,16H,4,7,9-11,13-14H2,(H,24,25)(H,20,21,22)
InChIKeyUAXSXLYWHVPMAS-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113193957) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113193957
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccnc(NCCCc3ccccc3)n2)CC1
InChIInChI=1S/C19H24N4O2/c24-18(25)16-9-13-23(14-10-16)17-8-12-21-19(22-17)20-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,12,16H,4,7,9-11,13-14H2,(H,24,25)(H,20,21,22)
InChIKeyUAXSXLYWHVPMAS-UHFFFAOYSA-N
XLogP2.82
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-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 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113193957) is 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccnc(NCCCc3ccccc3)n2)CC1.
What is the InChIKey of 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is UAXSXLYWHVPMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-18(25)16-9-13-23(14-10-16)17-8-12-21-19(22-17)20-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8,12,16H,4,7,9-11,13-14H2,(H,24,25)(H,20,21,22).
What are the key properties of 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 340.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113193957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).