2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine

C13H20ClN3 — CID 164673530

IUPAC2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine
SMILESCC1(CCCCl)CCN(c2ncccn2)CC1
InChIInChI=1S/C13H20ClN3/c1-13(4-2-7-14)5-10-17(11-6-13)12-15-8-3-9-16-12/h3,8-9H,2,4-7,10-11H2,1H3
InChIKeyAOFHCQLPOZLBGG-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine

2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine (PubChem CID 164673530) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine
PubChem CID164673530
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine
SMILESCC1(CCCCl)CCN(c2ncccn2)CC1
InChIInChI=1S/C13H20ClN3/c1-13(4-2-7-14)5-10-17(11-6-13)12-15-8-3-9-16-12/h3,8-9H,2,4-7,10-11H2,1H3
InChIKeyAOFHCQLPOZLBGG-UHFFFAOYSA-N
XLogP3.10
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine (CID 164673530) is 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine is CC1(CCCCl)CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine?
The InChIKey is AOFHCQLPOZLBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-13(4-2-7-14)5-10-17(11-6-13)12-15-8-3-9-16-12/h3,8-9H,2,4-7,10-11H2,1H3.
What are the key properties of 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine?
2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine has a molecular weight of 253.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropyl)-4-methylpiperidin-1-yl]pyrimidine is sourced from PubChem (CID 164673530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).