2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol

C11H17BrN4O2 — CID 114072620

IUPAC2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol
SMILESNc1ncnc(N2CCC(OCCO)CC2)c1Br
InChIInChI=1S/C11H17BrN4O2/c12-9-10(13)14-7-15-11(9)16-3-1-8(2-4-16)18-6-5-17/h7-8,17H,1-6H2,(H2,13,14,15)
InChIKeyUWDNIEKYHBGBEA-UHFFFAOYSA-N
MW317.19 g/mol
LogP0.80
Rot. Bonds4

About 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol

2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol (PubChem CID 114072620) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol
PubChem CID114072620
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Name2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol
SMILESNc1ncnc(N2CCC(OCCO)CC2)c1Br
InChIInChI=1S/C11H17BrN4O2/c12-9-10(13)14-7-15-11(9)16-3-1-8(2-4-16)18-6-5-17/h7-8,17H,1-6H2,(H2,13,14,15)
InChIKeyUWDNIEKYHBGBEA-UHFFFAOYSA-N
XLogP0.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol (CID 114072620) is 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol is Nc1ncnc(N2CCC(OCCO)CC2)c1Br.
What is the InChIKey of 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol?
The InChIKey is UWDNIEKYHBGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c12-9-10(13)14-7-15-11(9)16-3-1-8(2-4-16)18-6-5-17/h7-8,17H,1-6H2,(H2,13,14,15).
What are the key properties of 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol?
2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol has a molecular weight of 317.19 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]oxyethanol is sourced from PubChem (CID 114072620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).