6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole

C17H17N4+ — CID 159209747

IUPAC6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole
SMILESCc1cc(-c2cc3nc4n(c3cc2C)C=CC4)[n+](C)cn1
InChIInChI=1S/C17H17N4/c1-11-7-16-14(19-17-5-4-6-21(16)17)9-13(11)15-8-12(2)18-10-20(15)3/h4,6-10H,5H2,1-3H3/q+1
InChIKeySMYKXZRLLMCNPB-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.57
Rot. Bonds1

About 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole

6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole (PubChem CID 159209747) has the molecular formula C17H17N4+ and a molecular weight of 277.35 g/mol. Its IUPAC name is 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole
PubChem CID159209747
Molecular FormulaC17H17N4+
Molecular Weight277.35 g/mol
Exact Mass277.14
IUPAC Name6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole
SMILESCc1cc(-c2cc3nc4n(c3cc2C)C=CC4)[n+](C)cn1
InChIInChI=1S/C17H17N4/c1-11-7-16-14(19-17-5-4-6-21(16)17)9-13(11)15-8-12(2)18-10-20(15)3/h4,6-10H,5H2,1-3H3/q+1
InChIKeySMYKXZRLLMCNPB-UHFFFAOYSA-N
XLogP2.57
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.57
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

2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
CID 161352888
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 159475397
1-(7-methyl-3H-pyrrolo[1,2-a]benzimidazol-6-yl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]
CID 162285394
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
6-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-7-methyl-3H-pyrrolo[1,2-a]benzimidazole;7,8-dimethyl-6-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-3H-pyrrolo[1,2-a]benzimidazole;4-(2,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-6-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;3-methyl-4-(7-methyl-11H-indolo[1,2-a]benzimidazol-8-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;7-methyl-6-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-3H-pyrrolo[1,2-a]benzimidazole;2,7,8-trimethyl-6-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-3H-pyrrolo[1,2-a]benzimidazole
CID 157216950
7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole
CID 158300959
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-11H-indolo[1,2-a]benzimidazole;8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-7-methyl-11H-indolo[1,2-a]benzimidazole;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-11H-indolo[1,2-a]benzimidazole;7-methyl-6-[(2S)-2-methyl-3-phenyl-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole;7-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;7-methyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 158350046
5-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 158993484
5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 158808145
1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium
CID 147766854
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

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole (CID 159209747) is 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole is Cc1cc(-c2cc3nc4n(c3cc2C)C=CC4)[n+](C)cn1.
What is the InChIKey of 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is SMYKXZRLLMCNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N4/c1-11-7-16-14(19-17-5-4-6-21(16)17)9-13(11)15-8-12(2)18-10-20(15)3/h4,6-10H,5H2,1-3H3/q+1.
What are the key properties of 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole?
6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 277.35 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 159209747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).