2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine

C11H16ClN3O — CID 123878576

IUPAC2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine
SMILESCOC1CCN(c2nccc(C)n2)CC1Cl
InChIInChI=1S/C11H16ClN3O/c1-8-3-5-13-11(14-8)15-6-4-10(16-2)9(12)7-15/h3,5,9-10H,4,6-7H2,1-2H3
InChIKeyDCOQCSIABMDVAQ-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.62
Rot. Bonds2

About 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine

2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine (PubChem CID 123878576) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine
PubChem CID123878576
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine
SMILESCOC1CCN(c2nccc(C)n2)CC1Cl
InChIInChI=1S/C11H16ClN3O/c1-8-3-5-13-11(14-8)15-6-4-10(16-2)9(12)7-15/h3,5,9-10H,4,6-7H2,1-2H3
InChIKeyDCOQCSIABMDVAQ-UHFFFAOYSA-N
XLogP1.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine?
The IUPAC name of 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine (CID 123878576) is 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine.
What is the SMILES notation for 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine?
The canonical SMILES for 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine is COC1CCN(c2nccc(C)n2)CC1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine?
The InChIKey is DCOQCSIABMDVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-8-3-5-13-11(14-8)15-6-4-10(16-2)9(12)7-15/h3,5,9-10H,4,6-7H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine?
2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine has a molecular weight of 241.72 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxypiperidin-1-yl)-4-methylpyrimidine is sourced from PubChem (CID 123878576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).