1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate

C23H23N3O3 — CID 25172718

IUPAC1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate
SMILESCn1c([O-])c(C2c3ccccc3-c3ccccc3[N+]23CCCC3)c(=O)n(C)c1=O
InChIInChI=1S/C23H23N3O3/c1-24-21(27)19(22(28)25(2)23(24)29)20-17-11-4-3-9-15(17)16-10-5-6-12-18(16)26(20)13-7-8-14-26/h3-6,9-12,20H,7-8,13-14H2,1-2H3
InChIKeyHKVQJNNKMWPBTE-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.03
Rot. Bonds1

About 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate

1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate (PubChem CID 25172718) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate.

Molecular Properties

Compound Name1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate
PubChem CID25172718
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate
SMILESCn1c([O-])c(C2c3ccccc3-c3ccccc3[N+]23CCCC3)c(=O)n(C)c1=O
InChIInChI=1S/C23H23N3O3/c1-24-21(27)19(22(28)25(2)23(24)29)20-17-11-4-3-9-15(17)16-10-5-6-12-18(16)26(20)13-7-8-14-26/h3-6,9-12,20H,7-8,13-14H2,1-2H3
InChIKeyHKVQJNNKMWPBTE-UHFFFAOYSA-N
XLogP2.03
TPSA67.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

13,15-dimethyl-13,15-diazatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6,8,11(16)-pentaene-12,14-dione
CID 12034984
5-(1,3-dimethyl-4-oxido-2,6-dioxopyrimidin-5-yl)-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;methylazanium
CID 139175817
2-[(6S)-5,5-dimethyl-6H-phenanthridin-5-ium-6-yl]-5,5-dimethyl-3-oxocyclohexen-1-olate;hydrate
CID 139190110
5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 906765
5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
CID 23246595
5-(1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3132928
potassium 1,3,5-trimethyl-2,6-dioxopyrimidin-4-olate
CID 68874576
5,5-dimethyl-6-phenyl-6H-phenanthridin-5-ium iodide
CID 24841234
3-amino-2,6-dimethyl-5,6-dihydrobenzo[f]quinazolin-1-one
CID 57050944
azanium 5-(7-chloro-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl)-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
CID 44667031
1,3-dimethyl-5-(2-methylpropyl)-5,11-dihydroindeno[2,1-g]quinazoline-2,4,6-trione
CID 159418838
1,3-dimethyl-5,6-diphenylpyrimidine-2,4-dione
CID 576581

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate?
The IUPAC name of 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate (CID 25172718) is 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate.
What is the SMILES notation for 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate?
The canonical SMILES for 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate is Cn1c([O-])c(C2c3ccccc3-c3ccccc3[N+]23CCCC3)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate?
The InChIKey is HKVQJNNKMWPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-24-21(27)19(22(28)25(2)23(24)29)20-17-11-4-3-9-15(17)16-10-5-6-12-18(16)26(20)13-7-8-14-26/h3-6,9-12,20H,7-8,13-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate?
1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate has a molecular weight of 389.46 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,6-dioxo-5-spiro[6H-phenanthridin-5-ium-5,1'-azolidin-1-ium]-6-ylpyrimidin-4-olate is sourced from PubChem (CID 25172718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).