2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

C17H20N5O+ — CID 7601672

IUPAC2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(N3CCN(c4cccc[nH+]4)CC3)ncc21
InChIInChI=1S/C17H19N5O/c23-15-5-3-4-14-13(15)12-19-17(20-14)22-10-8-21(9-11-22)16-6-1-2-7-18-16/h1-2,6-7,12H,3-5,8-11H2/p+1
InChIKeyHKABBGAHWSTENX-UHFFFAOYSA-O
MW310.38 g/mol
LogP1.14
Rot. Bonds2

About 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 7601672) has the molecular formula C17H20N5O+ and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID7601672
Molecular FormulaC17H20N5O+
Molecular Weight310.38 g/mol
Exact Mass310.17
IUPAC Name2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(N3CCN(c4cccc[nH+]4)CC3)ncc21
InChIInChI=1S/C17H19N5O/c23-15-5-3-4-14-13(15)12-19-17(20-14)22-10-8-21(9-11-22)16-6-1-2-7-18-16/h1-2,6-7,12H,3-5,8-11H2/p+1
InChIKeyHKABBGAHWSTENX-UHFFFAOYSA-O
XLogP1.14
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (CID 7601672) is 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(N3CCN(c4cccc[nH+]4)CC3)ncc21.
What is the InChIKey of 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is HKABBGAHWSTENX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O/c23-15-5-3-4-14-13(15)12-19-17(20-14)22-10-8-21(9-11-22)16-6-1-2-7-18-16/h1-2,6-7,12H,3-5,8-11H2/p+1.
What are the key properties of 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?
2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 310.38 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 7601672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).