6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

C22H23N7S — CID 16543267

IUPAC6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nccn2Cc2ccccc2)n1
InChIInChI=1S/C22H23N7S/c1-2-17-10-6-7-11-18(17)25-21-27-19(26-20(23)28-21)15-30-22-24-12-13-29(22)14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H3,23,25,26,27,28)
InChIKeyXNQWEJJPTPVQRE-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.30
Rot. Bonds8

About 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 16543267) has the molecular formula C22H23N7S and a molecular weight of 417.54 g/mol. Its IUPAC name is 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID16543267
Molecular FormulaC22H23N7S
Molecular Weight417.54 g/mol
Exact Mass417.17
IUPAC Name6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2nccn2Cc2ccccc2)n1
InChIInChI=1S/C22H23N7S/c1-2-17-10-6-7-11-18(17)25-21-27-19(26-20(23)28-21)15-30-22-24-12-13-29(22)14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H3,23,25,26,27,28)
InChIKeyXNQWEJJPTPVQRE-UHFFFAOYSA-N
XLogP4.30
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (CID 16543267) is 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(CSc2nccn2Cc2ccccc2)n1.
What is the InChIKey of 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XNQWEJJPTPVQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7S/c1-2-17-10-6-7-11-18(17)25-21-27-19(26-20(23)28-21)15-30-22-24-12-13-29(22)14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H3,23,25,26,27,28).
What are the key properties of 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 417.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 16543267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).