4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine

C14H22BrN3O2 — CID 82701131

IUPAC4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine
SMILESCC(C)Oc1cc(N2CCC(OCCBr)CC2)ncn1
InChIInChI=1S/C14H22BrN3O2/c1-11(2)20-14-9-13(16-10-17-14)18-6-3-12(4-7-18)19-8-5-15/h9-12H,3-8H2,1-2H3
InChIKeyKEBUGMXSMWIAIL-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.64
Rot. Bonds6

About 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine

4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine (PubChem CID 82701131) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine.

Molecular Properties

Compound Name4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine
PubChem CID82701131
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine
SMILESCC(C)Oc1cc(N2CCC(OCCBr)CC2)ncn1
InChIInChI=1S/C14H22BrN3O2/c1-11(2)20-14-9-13(16-10-17-14)18-6-3-12(4-7-18)19-8-5-15/h9-12H,3-8H2,1-2H3
InChIKeyKEBUGMXSMWIAIL-UHFFFAOYSA-N
XLogP2.64
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.64
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-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine?
The IUPAC name of 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine (CID 82701131) is 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine.
What is the SMILES notation for 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine?
The canonical SMILES for 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine is CC(C)Oc1cc(N2CCC(OCCBr)CC2)ncn1.
What is the InChIKey of 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine?
The InChIKey is KEBUGMXSMWIAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-11(2)20-14-9-13(16-10-17-14)18-6-3-12(4-7-18)19-8-5-15/h9-12H,3-8H2,1-2H3.
What are the key properties of 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine?
4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine has a molecular weight of 344.25 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethoxy)piperidin-1-yl]-6-propan-2-yloxypyrimidine is sourced from PubChem (CID 82701131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).