2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione

C18H22N4O3 — CID 137201206

IUPAC2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione
SMILESO=C1C=C(N2CCCCC2)c2nc(N3CCCCC3)[nH]c(=O)c2C1=O
InChIInChI=1S/C18H22N4O3/c23-13-11-12(21-7-3-1-4-8-21)15-14(16(13)24)17(25)20-18(19-15)22-9-5-2-6-10-22/h11H,1-10H2,(H,19,20,25)
InChIKeyMZGDHGFPOAXXOR-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.35
Rot. Bonds2

About 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione

2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione (PubChem CID 137201206) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione.

Molecular Properties

Compound Name2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione
PubChem CID137201206
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione
SMILESO=C1C=C(N2CCCCC2)c2nc(N3CCCCC3)[nH]c(=O)c2C1=O
InChIInChI=1S/C18H22N4O3/c23-13-11-12(21-7-3-1-4-8-21)15-14(16(13)24)17(25)20-18(19-15)22-9-5-2-6-10-22/h11H,1-10H2,(H,19,20,25)
InChIKeyMZGDHGFPOAXXOR-UHFFFAOYSA-N
XLogP1.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
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

8-hydroxy-2-piperidin-1-yl-3H-quinazoline-4,5,6-trione
CID 137201218
2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764405
2-methyl-7-piperidin-1-ylquinoline-5,8-dione
CID 15502953
2-pyrrolidin-1-yl-3H-benzo[e]benzimidazole-4,5-dione
CID 118218477
2-piperidin-1-yl-3H-pteridin-4-one
CID 137198974
5-(3-chlorophenyl)-4-hydroxy-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 79431771
6-pyrrolidin-1-yl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 166197479
4-hydroxy-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde
CID 135636164
2-(azepan-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 66316570
4-hydroxy-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 30033455
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 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione?
The IUPAC name of 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione (CID 137201206) is 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione.
What is the SMILES notation for 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione?
The canonical SMILES for 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione is O=C1C=C(N2CCCCC2)c2nc(N3CCCCC3)[nH]c(=O)c2C1=O.
What is the InChIKey of 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione?
The InChIKey is MZGDHGFPOAXXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-13-11-12(21-7-3-1-4-8-21)15-14(16(13)24)17(25)20-18(19-15)22-9-5-2-6-10-22/h11H,1-10H2,(H,19,20,25).
What are the key properties of 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione?
2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione has a molecular weight of 342.40 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-di(piperidin-1-yl)-3H-quinazoline-4,5,6-trione is sourced from PubChem (CID 137201206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).