ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate

C17H21BrN3O3+ — CID 8931113

IUPACethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cc(=O)n3cc(Br)ccc3n2)CC1
InChIInChI=1S/C17H20BrN3O3/c1-2-24-17(23)12-5-7-20(8-6-12)11-14-9-16(22)21-10-13(18)3-4-15(21)19-14/h3-4,9-10,12H,2,5-8,11H2,1H3/p+1
InChIKeyQVLXXNOHJDKYAB-UHFFFAOYSA-O
MW395.28 g/mol
LogP0.81
Rot. Bonds4

About ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931113) has the molecular formula C17H21BrN3O3+ and a molecular weight of 395.28 g/mol. Its IUPAC name is ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID8931113
Molecular FormulaC17H21BrN3O3+
Molecular Weight395.28 g/mol
Exact Mass394.08
IUPAC Nameethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cc(=O)n3cc(Br)ccc3n2)CC1
InChIInChI=1S/C17H20BrN3O3/c1-2-24-17(23)12-5-7-20(8-6-12)11-14-9-16(22)21-10-13(18)3-4-15(21)19-14/h3-4,9-10,12H,2,5-8,11H2,1H3/p+1
InChIKeyQVLXXNOHJDKYAB-UHFFFAOYSA-O
XLogP0.81
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate (CID 8931113) is ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2cc(=O)n3cc(Br)ccc3n2)CC1.
What is the InChIKey of ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is QVLXXNOHJDKYAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20BrN3O3/c1-2-24-17(23)12-5-7-20(8-6-12)11-14-9-16(22)21-10-13(18)3-4-15(21)19-14/h3-4,9-10,12H,2,5-8,11H2,1H3/p+1.
What are the key properties of ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 395.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).