2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine

C12H19BrN4O — CID 106998160

IUPAC2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine
SMILESCOc1nc(N2CCC(CCN)CC2)ncc1Br
InChIInChI=1S/C12H19BrN4O/c1-18-11-10(13)8-15-12(16-11)17-6-3-9(2-5-14)4-7-17/h8-9H,2-7,14H2,1H3
InChIKeySBALXVVAIVHMFF-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.81
Rot. Bonds4

About 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine

2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine (PubChem CID 106998160) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine
PubChem CID106998160
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine
SMILESCOc1nc(N2CCC(CCN)CC2)ncc1Br
InChIInChI=1S/C12H19BrN4O/c1-18-11-10(13)8-15-12(16-11)17-6-3-9(2-5-14)4-7-17/h8-9H,2-7,14H2,1H3
InChIKeySBALXVVAIVHMFF-UHFFFAOYSA-N
XLogP1.81
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine?
The IUPAC name of 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine (CID 106998160) is 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine?
The canonical SMILES for 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine is COc1nc(N2CCC(CCN)CC2)ncc1Br.
What is the InChIKey of 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine?
The InChIKey is SBALXVVAIVHMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-18-11-10(13)8-15-12(16-11)17-6-3-9(2-5-14)4-7-17/h8-9H,2-7,14H2,1H3.
What are the key properties of 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine?
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine has a molecular weight of 315.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 106998160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).