2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde

C19H23ClN4O2 — CID 174627842

About 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde

2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde (PubChem CID 174627842) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
• PubChem CID: 174627842
• Molecular Formula: C19H23ClN4O2
• Molecular Weight: 374.87 g/mol
• Exact Mass: 374.15
• IUPAC Name: 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
• SMILES: Cc1nc(CC2CCN(c3ccc(Cl)cc3CN)CC2)nc(C=O)c1O
• InChI: InChI=1S/C19H23ClN4O2/c1-12-19(26)16(11-25)23-18(22-12)8-13-4-6-24(7-5-13)17-3-2-15(20)9-14(17)10-21/h2-3,9,11,13,26H,4-8,10,21H2,1H3
• InChIKey: MHDBZVATJSBMHK-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.87
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?

The IUPAC name of 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde (CID 174627842) is 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde.

What is the SMILES notation for 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?

The canonical SMILES for 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde is Cc1nc(CC2CCN(c3ccc(Cl)cc3CN)CC2)nc(C=O)c1O.

What is the InChIKey of 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?

The InChIKey is MHDBZVATJSBMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-12-19(26)16(11-25)23-18(22-12)8-13-4-6-24(7-5-13)17-3-2-15(20)9-14(17)10-21/h2-3,9,11,13,26H,4-8,10,21H2,1H3.

What are the key properties of 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?

2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde has a molecular weight of 374.87 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(aminomethyl)-4-chlorophenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 174627842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).