2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one

C16H21BrN3O+ — CID 8583488

IUPAC2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(C[NH+]2CCCCCCC2)nc2ccc(Br)cn12
InChIInChI=1S/C16H20BrN3O/c17-13-6-7-15-18-14(10-16(21)20(15)11-13)12-19-8-4-2-1-3-5-9-19/h6-7,10-11H,1-5,8-9,12H2/p+1
InChIKeyHZYMJPSJBZASPX-UHFFFAOYSA-O
MW351.27 g/mol
LogP1.81
Rot. Bonds2

About 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one

2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one (PubChem CID 8583488) has the molecular formula C16H21BrN3O+ and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one
PubChem CID8583488
Molecular FormulaC16H21BrN3O+
Molecular Weight351.27 g/mol
Exact Mass350.09
IUPAC Name2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(C[NH+]2CCCCCCC2)nc2ccc(Br)cn12
InChIInChI=1S/C16H20BrN3O/c17-13-6-7-15-18-14(10-16(21)20(15)11-13)12-19-8-4-2-1-3-5-9-19/h6-7,10-11H,1-5,8-9,12H2/p+1
InChIKeyHZYMJPSJBZASPX-UHFFFAOYSA-O
XLogP1.81
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one (CID 8583488) is 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one is O=c1cc(C[NH+]2CCCCCCC2)nc2ccc(Br)cn12.
What is the InChIKey of 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HZYMJPSJBZASPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20BrN3O/c17-13-6-7-15-18-14(10-16(21)20(15)11-13)12-19-8-4-2-1-3-5-9-19/h6-7,10-11H,1-5,8-9,12H2/p+1.
What are the key properties of 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one?
2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one has a molecular weight of 351.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8583488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).