6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole

C19H21N4+ — CID 161352888

IUPAC6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])C1=Cn2c(nc3cc(-c4cc(C)nc[n+]4C)c(C)c(C([2H])([2H])[2H])c32)C1
InChIInChI=1S/C19H21N4/c1-11-6-18-21-16-8-15(17-7-12(2)20-10-22(17)5)13(3)14(4)19(16)23(18)9-11/h7-10H,6H2,1-5H3/q+1/i1D3,4D3
InChIKeyMNORRWWSFUDCTC-ACTZCTKRSA-N
MW311.44 g/mol
LogP3.26
Rot. Bonds3

About 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole

6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole (PubChem CID 161352888) has the molecular formula C19H21N4+ and a molecular weight of 311.44 g/mol. Its IUPAC name is 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
PubChem CID161352888
Molecular FormulaC19H21N4+
Molecular Weight311.44 g/mol
Exact Mass311.21
IUPAC Name6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])C1=Cn2c(nc3cc(-c4cc(C)nc[n+]4C)c(C)c(C([2H])([2H])[2H])c32)C1
InChIInChI=1S/C19H21N4/c1-11-6-18-21-16-8-15(17-7-12(2)20-10-22(17)5)13(3)14(4)19(16)23(18)9-11/h7-10H,6H2,1-5H3/q+1/i1D3,4D3
InChIKeyMNORRWWSFUDCTC-ACTZCTKRSA-N
XLogP3.26
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 159209747
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
CID 158728491
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 159475397
7-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-2,6-dimethyl-3H-pyrrolo[1,2-a]benzimidazole
CID 158300959
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
2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole
CID 158077932
bis(1,4-dimethyl-6-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyrimidin-1-ium);3-methyl-4-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)thieno[3,2-d]pyrimidin-3-ium
CID 161184179
8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-(trideuteriomethyl)quinoline
CID 140917849
1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium
CID 147766854
6-(3,7-dimethylquinazolin-3-ium-4-yl)-2,7,8-trimethyl-4H-imidazo[1,2-a]indole
CID 157408563

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole (CID 161352888) is 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole is [2H]C([2H])([2H])C1=Cn2c(nc3cc(-c4cc(C)nc[n+]4C)c(C)c(C([2H])([2H])[2H])c32)C1.
What is the InChIKey of 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is MNORRWWSFUDCTC-ACTZCTKRSA-N. The full InChI is InChI=1S/C19H21N4/c1-11-6-18-21-16-8-15(17-7-12(2)20-10-22(17)5)13(3)14(4)19(16)23(18)9-11/h7-10H,6H2,1-5H3/q+1/i1D3,4D3.
What are the key properties of 6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole?
6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 311.44 g/mol, XLogP of 3.26, 3 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-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 161352888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).