5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione

C24H23N6O4+ — CID 24916930

IUPAC5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)([NH+]2CCN(c3ncccn3)CC2)C(=O)N1
InChIInChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)/p+1
InChIKeyFMKQJGOROFNCGM-UHFFFAOYSA-O
MW459.49 g/mol
LogP0.24
Rot. Bonds5

About 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione

5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 24916930) has the molecular formula C24H23N6O4+ and a molecular weight of 459.49 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione
PubChem CID24916930
Molecular FormulaC24H23N6O4+
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)([NH+]2CCN(c3ncccn3)CC2)C(=O)N1
InChIInChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)/p+1
InChIKeyFMKQJGOROFNCGM-UHFFFAOYSA-O
XLogP0.24
TPSA117.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione (CID 24916930) is 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)([NH+]2CCN(c3ncccn3)CC2)C(=O)N1.
What is the InChIKey of 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FMKQJGOROFNCGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)/p+1.
What are the key properties of 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione?
5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 459.49 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 24916930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).