4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline

C21H27N5 — CID 130414243

IUPAC4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
SMILES[H]/N=C(\c1cc(N2CCCCC2)ncn1)c1cc(CC2(C)CC2)ccc1N
InChIInChI=1S/C21H27N5/c1-21(7-8-21)13-15-5-6-17(22)16(11-15)20(23)18-12-19(25-14-24-18)26-9-3-2-4-10-26/h5-6,11-12,14,23H,2-4,7-10,13,22H2,1H3/b23-20-
InChIKeyQWSWKOMINLKCAK-ATJXCDBQSA-N
MW349.48 g/mol
LogP3.81
Rot. Bonds5

About 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline

4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline (PubChem CID 130414243) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
PubChem CID130414243
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
SMILES[H]/N=C(\c1cc(N2CCCCC2)ncn1)c1cc(CC2(C)CC2)ccc1N
InChIInChI=1S/C21H27N5/c1-21(7-8-21)13-15-5-6-17(22)16(11-15)20(23)18-12-19(25-14-24-18)26-9-3-2-4-10-26/h5-6,11-12,14,23H,2-4,7-10,13,22H2,1H3/b23-20-
InChIKeyQWSWKOMINLKCAK-ATJXCDBQSA-N
XLogP3.81
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline 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 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline?
The IUPAC name of 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline (CID 130414243) is 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline.
What is the SMILES notation for 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline?
The canonical SMILES for 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline is [H]/N=C(\c1cc(N2CCCCC2)ncn1)c1cc(CC2(C)CC2)ccc1N.
What is the InChIKey of 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline?
The InChIKey is QWSWKOMINLKCAK-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H27N5/c1-21(7-8-21)13-15-5-6-17(22)16(11-15)20(23)18-12-19(25-14-24-18)26-9-3-2-4-10-26/h5-6,11-12,14,23H,2-4,7-10,13,22H2,1H3/b23-20-.
What are the key properties of 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline?
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline has a molecular weight of 349.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline is sourced from PubChem (CID 130414243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).