1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole

C21H19N4+ — CID 159475397

IUPAC1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
SMILESCc1cc(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)[n+](C)cn1
InChIInChI=1S/C21H19N4/c1-13-8-9-17-15(21(13)19-10-14(2)22-12-24(19)3)11-20-23-16-6-4-5-7-18(16)25(17)20/h4-10,12H,11H2,1-3H3/q+1
InChIKeyGRPNDQAUBMJZEE-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.43
Rot. Bonds1

About 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole

1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole (PubChem CID 159475397) has the molecular formula C21H19N4+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
PubChem CID159475397
Molecular FormulaC21H19N4+
Molecular Weight327.41 g/mol
Exact Mass327.16
IUPAC Name1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
SMILESCc1cc(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)[n+](C)cn1
InChIInChI=1S/C21H19N4/c1-13-8-9-17-15(21(13)19-10-14(2)22-12-24(19)3)11-20-23-16-6-4-5-7-18(16)25(17)20/h4-10,12H,11H2,1-3H3/q+1
InChIKeyGRPNDQAUBMJZEE-UHFFFAOYSA-N
XLogP3.43
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779028
1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779027
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
CID 159188717
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473688
7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium
CID 160605539
ethane;11H-indolo[1,2-a]benzimidazole
CID 160799829
6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 159209747
1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473687
5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene
CID 159398871
1-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 45078447

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole?
The IUPAC name of 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole (CID 159475397) is 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole?
The canonical SMILES for 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole is Cc1cc(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)[n+](C)cn1.
What is the InChIKey of 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole?
The InChIKey is GRPNDQAUBMJZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N4/c1-13-8-9-17-15(21(13)19-10-14(2)22-12-24(19)3)11-20-23-16-6-4-5-7-18(16)25(17)20/h4-10,12H,11H2,1-3H3/q+1.
What are the key properties of 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole?
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole has a molecular weight of 327.41 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 159475397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).