1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol

C13H22ClN5O — CID 112748846

IUPAC1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1c1nc(NN)ncc1Cl
InChIInChI=1S/C13H22ClN5O/c1-9(20)7-10-5-3-2-4-6-19(10)12-11(14)8-16-13(17-12)18-15/h8-10,20H,2-7,15H2,1H3,(H,16,17,18)
InChIKeyDMFOANZIWKRXLV-UHFFFAOYSA-N
MW299.81 g/mol
LogP1.94
Rot. Bonds4

About 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol

1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol (PubChem CID 112748846) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol
PubChem CID112748846
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC Name1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1c1nc(NN)ncc1Cl
InChIInChI=1S/C13H22ClN5O/c1-9(20)7-10-5-3-2-4-6-19(10)12-11(14)8-16-13(17-12)18-15/h8-10,20H,2-7,15H2,1H3,(H,16,17,18)
InChIKeyDMFOANZIWKRXLV-UHFFFAOYSA-N
XLogP1.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-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 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol (CID 112748846) is 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1c1nc(NN)ncc1Cl.
What is the InChIKey of 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol?
The InChIKey is DMFOANZIWKRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O/c1-9(20)7-10-5-3-2-4-6-19(10)12-11(14)8-16-13(17-12)18-15/h8-10,20H,2-7,15H2,1H3,(H,16,17,18).
What are the key properties of 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol?
1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol has a molecular weight of 299.81 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-hydrazinylpyrimidin-4-yl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 112748846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).