N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine

C14H23BrN4O2 — CID 106999659

IUPACN-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(c2ncc(Br)c(OC)n2)C1
InChIInChI=1S/C14H23BrN4O2/c1-20-7-5-16-8-11-4-3-6-19(10-11)14-17-9-12(15)13(18-14)21-2/h9,11,16H,3-8,10H2,1-2H3
InChIKeyOBUGJHFCDYFVTO-UHFFFAOYSA-N
MW359.27 g/mol
LogP1.70
Rot. Bonds7

About N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine

N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine (PubChem CID 106999659) has the molecular formula C14H23BrN4O2 and a molecular weight of 359.27 g/mol. Its IUPAC name is N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine
PubChem CID106999659
Molecular FormulaC14H23BrN4O2
Molecular Weight359.27 g/mol
Exact Mass358.10
IUPAC NameN-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(c2ncc(Br)c(OC)n2)C1
InChIInChI=1S/C14H23BrN4O2/c1-20-7-5-16-8-11-4-3-6-19(10-11)14-17-9-12(15)13(18-14)21-2/h9,11,16H,3-8,10H2,1-2H3
InChIKeyOBUGJHFCDYFVTO-UHFFFAOYSA-N
XLogP1.70
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine (CID 106999659) is N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCN(c2ncc(Br)c(OC)n2)C1.
What is the InChIKey of N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is OBUGJHFCDYFVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O2/c1-20-7-5-16-8-11-4-3-6-19(10-11)14-17-9-12(15)13(18-14)21-2/h9,11,16H,3-8,10H2,1-2H3.
What are the key properties of N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 359.27 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106999659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).