3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol

C₈H₁₂ClN₃O — CID 163441322

About 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol

3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol (PubChem CID 163441322) has the molecular formula C₈H₁₂ClN₃O and a molecular weight of 201.66 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol
• PubChem CID: 163441322
• Molecular Formula: C₈H₁₂ClN₃O
• Molecular Weight: 201.66 g/mol
• Exact Mass: 201.07
• IUPAC Name: 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol
• SMILES: OCCCNCc1ncncc1Cl
• InChI: InChI=1S/C8H12ClN3O/c9-7-4-11-6-12-8(7)5-10-2-1-3-13/h4,6,10,13H,1-3,5H2
• InChIKey: AYUBLWROLSFZGH-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	201.66
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol?

The IUPAC name of 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol (CID 163441322) is 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol.

What is the SMILES notation for 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol?

The canonical SMILES for 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol is OCCCNCc1ncncc1Cl.

What is the InChIKey of 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol?

The InChIKey is AYUBLWROLSFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c9-7-4-11-6-12-8(7)5-10-2-1-3-13/h4,6,10,13H,1-3,5H2.

What are the key properties of 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol?

3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol has a molecular weight of 201.66 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol is sourced from PubChem (CID 163441322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163441322 — identifiers, structure, computed properties (public domain)

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