4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine

C13H20ClN3O2 — CID 82702047

IUPAC4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine
SMILESCCOc1cc(N2CCC(OCCCl)CC2)ncn1
InChIInChI=1S/C13H20ClN3O2/c1-2-18-13-9-12(15-10-16-13)17-6-3-11(4-7-17)19-8-5-14/h9-11H,2-8H2,1H3
InChIKeyWJYICAGERYPJAB-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.10
Rot. Bonds6

About 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine

4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine (PubChem CID 82702047) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine.

Molecular Properties

Compound Name4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine
PubChem CID82702047
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine
SMILESCCOc1cc(N2CCC(OCCCl)CC2)ncn1
InChIInChI=1S/C13H20ClN3O2/c1-2-18-13-9-12(15-10-16-13)17-6-3-11(4-7-17)19-8-5-14/h9-11H,2-8H2,1H3
InChIKeyWJYICAGERYPJAB-UHFFFAOYSA-N
XLogP2.10
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine?
The IUPAC name of 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine (CID 82702047) is 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine.
What is the SMILES notation for 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine?
The canonical SMILES for 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine is CCOc1cc(N2CCC(OCCCl)CC2)ncn1.
What is the InChIKey of 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine?
The InChIKey is WJYICAGERYPJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-2-18-13-9-12(15-10-16-13)17-6-3-11(4-7-17)19-8-5-14/h9-11H,2-8H2,1H3.
What are the key properties of 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine?
4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine has a molecular weight of 285.77 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethoxy)piperidin-1-yl]-6-ethoxypyrimidine is sourced from PubChem (CID 82702047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).