2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine

C13H20BrN3O — CID 114682716

IUPAC2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine
SMILESCCCOc1ccnc(N2CCC(Br)C(C)C2)n1
InChIInChI=1S/C13H20BrN3O/c1-3-8-18-12-4-6-15-13(16-12)17-7-5-11(14)10(2)9-17/h4,6,10-11H,3,5,7-9H2,1-2H3
InChIKeyOPPLXBBIPFLQJI-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine

2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine (PubChem CID 114682716) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine.

Molecular Properties

Compound Name2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine
PubChem CID114682716
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine
SMILESCCCOc1ccnc(N2CCC(Br)C(C)C2)n1
InChIInChI=1S/C13H20BrN3O/c1-3-8-18-12-4-6-15-13(16-12)17-7-5-11(14)10(2)9-17/h4,6,10-11H,3,5,7-9H2,1-2H3
InChIKeyOPPLXBBIPFLQJI-UHFFFAOYSA-N
XLogP2.88
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-(4-propoxypyrimidin-2-yl)piperidin-4-amine
CID 112638807
N-[[1-(4-propoxypyrimidin-2-yl)piperidin-3-yl]methyl]cyclopropanamine
CID 115975651
2-[1-(4-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]propan-2-ol
CID 131916729
2-methyl-1-(4-propoxypyrimidin-2-yl)piperidin-4-amine
CID 112638848
1-(4-ethoxypyrimidin-2-yl)-4-methylpyrrolidin-3-amine
CID 103577741
[6-methyl-1-(4-propoxypyrimidin-2-yl)piperidin-3-yl]methanamine
CID 112638683
2-(4-bromo-3-methylpiperidin-1-yl)pyridine
CID 114682742
4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 112638761
N-methyl-1-[3-methyl-1-(4-propoxypyrimidin-2-yl)pyrrolidin-3-yl]methanamine
CID 106321862
N-[(1S)-1-[4-[1-(4-propoxypyrimidin-2-yl)piperidin-4-yl]phenyl]ethyl]acetamide
CID 67988092
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
4-(4-bromo-3-methylpiperidin-1-yl)pyridine
CID 114682788

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine?
The IUPAC name of 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine (CID 114682716) is 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine.
What is the SMILES notation for 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine?
The canonical SMILES for 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine is CCCOc1ccnc(N2CCC(Br)C(C)C2)n1.
What is the InChIKey of 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine?
The InChIKey is OPPLXBBIPFLQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-8-18-12-4-6-15-13(16-12)17-7-5-11(14)10(2)9-17/h4,6,10-11H,3,5,7-9H2,1-2H3.
What are the key properties of 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine?
2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine has a molecular weight of 314.23 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpiperidin-1-yl)-4-propoxypyrimidine is sourced from PubChem (CID 114682716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).