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

C8H12ClN3O — CID 163441322

IUPAC3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol
SMILESOCCCNCc1ncncc1Cl
InChIInChI=1S/C8H12ClN3O/c9-7-4-11-6-12-8(7)5-10-2-1-3-13/h4,6,10,13H,1-3,5H2
InChIKeyAYUBLWROLSFZGH-UHFFFAOYSA-N
MW201.66 g/mol
LogP0.60
Rot. Bonds5

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 Name3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol
PubChem CID163441322
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name3-[(5-chloropyrimidin-4-yl)methylamino]propan-1-ol
SMILESOCCCNCc1ncncc1Cl
InChIInChI=1S/C8H12ClN3O/c9-7-4-11-6-12-8(7)5-10-2-1-3-13/h4,6,10,13H,1-3,5H2
InChIKeyAYUBLWROLSFZGH-UHFFFAOYSA-N
XLogP0.60
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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