8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione

C13H13N3O4 — CID 137201218

IUPAC8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione
SMILESO=C1C=C(O)c2nc(N3CCCCC3)[nH]c(=O)c2C1=O
InChIInChI=1S/C13H13N3O4/c17-7-6-8(18)11(19)9-10(7)14-13(15-12(9)20)16-4-2-1-3-5-16/h6,17H,1-5H2,(H,14,15,20)
InChIKeyPPORLSAVMGZRPG-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.42
Rot. Bonds1

About 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione

8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione (PubChem CID 137201218) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione.

Molecular Properties

Compound Name8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione
PubChem CID137201218
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione
SMILESO=C1C=C(O)c2nc(N3CCCCC3)[nH]c(=O)c2C1=O
InChIInChI=1S/C13H13N3O4/c17-7-6-8(18)11(19)9-10(7)14-13(15-12(9)20)16-4-2-1-3-5-16/h6,17H,1-5H2,(H,14,15,20)
InChIKeyPPORLSAVMGZRPG-UHFFFAOYSA-N
XLogP0.42
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione
CID 137201206
4-hydroxy-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde
CID 135636164
5-(3-chlorophenyl)-4-hydroxy-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 79431771
4-hydroxy-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 30033455
2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764405
2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione
CID 118218477
2-piperidin-1-yl-3H-pteridin-4-one
CID 137198974
5-cyclopentyl-4-hydroxy-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 112569358
6-pyrrolidin-1-yl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 166197479
2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 66316570
2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136694321
2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696263

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione?
The IUPAC name of 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione (CID 137201218) is 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione.
What is the SMILES notation for 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione?
The canonical SMILES for 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione is O=C1C=C(O)c2nc(N3CCCCC3)[nH]c(=O)c2C1=O.
What is the InChIKey of 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione?
The InChIKey is PPORLSAVMGZRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-7-6-8(18)11(19)9-10(7)14-13(15-12(9)20)16-4-2-1-3-5-16/h6,17H,1-5H2,(H,14,15,20).
What are the key properties of 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione?
8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione has a molecular weight of 275.26 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione is sourced from PubChem (CID 137201218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).