6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C21H22ClN7S — CID 46658121

IUPAC6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC(Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C21H22ClN7S/c1-13(18-25-19(23)27-20(26-18)28(2)3)30-21-24-16-11-15(22)9-10-17(16)29(21)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H2,23,25,26,27)
InChIKeySOPCALVKEVGXHU-UHFFFAOYSA-N
MW439.98 g/mol
LogP4.42
Rot. Bonds6

About 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 46658121) has the molecular formula C21H22ClN7S and a molecular weight of 439.98 g/mol. Its IUPAC name is 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID46658121
Molecular FormulaC21H22ClN7S
Molecular Weight439.98 g/mol
Exact Mass439.13
IUPAC Name6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC(Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C21H22ClN7S/c1-13(18-25-19(23)27-20(26-18)28(2)3)30-21-24-16-11-15(22)9-10-17(16)29(21)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H2,23,25,26,27)
InChIKeySOPCALVKEVGXHU-UHFFFAOYSA-N
XLogP4.42
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

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CID 7024063
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CID 39115837
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 46674728
6-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 51279678
2-N,2-N-dimethyl-6-[1-(2-methylphenyl)sulfanylethyl]-1,3,5-triazine-2,4-diamine
CID 47357389
1-[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylpropanoyl]imidazolidin-2-one
CID 42893462
1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole
CID 36573355
3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 42948969
3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 35500065
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 46658121) is 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CC(Sc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is SOPCALVKEVGXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7S/c1-13(18-25-19(23)27-20(26-18)28(2)3)30-21-24-16-11-15(22)9-10-17(16)29(21)12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 439.98 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46658121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).