4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine

C14H22ClN3O — CID 114220020

IUPAC4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine
SMILESCCCOC1CCCN(c2nc(C)cc(CCl)n2)C1
InChIInChI=1S/C14H22ClN3O/c1-3-7-19-13-5-4-6-18(10-13)14-16-11(2)8-12(9-15)17-14/h8,13H,3-7,9-10H2,1-2H3
InChIKeyZXHVUQYVLNFEEI-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.92
Rot. Bonds5

About 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine

4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine (PubChem CID 114220020) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine
PubChem CID114220020
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine
SMILESCCCOC1CCCN(c2nc(C)cc(CCl)n2)C1
InChIInChI=1S/C14H22ClN3O/c1-3-7-19-13-5-4-6-18(10-13)14-16-11(2)8-12(9-15)17-14/h8,13H,3-7,9-10H2,1-2H3
InChIKeyZXHVUQYVLNFEEI-UHFFFAOYSA-N
XLogP2.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine 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-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine (CID 114220020) is 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine is CCCOC1CCCN(c2nc(C)cc(CCl)n2)C1.
What is the InChIKey of 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine?
The InChIKey is ZXHVUQYVLNFEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-3-7-19-13-5-4-6-18(10-13)14-16-11(2)8-12(9-15)17-14/h8,13H,3-7,9-10H2,1-2H3.
What are the key properties of 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine?
4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine has a molecular weight of 283.80 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-methyl-2-(3-propoxypiperidin-1-yl)pyrimidine is sourced from PubChem (CID 114220020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).