(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate

C21H21N7O3S — CID 27720476

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate
SMILESCCOc1ccc(-n2c(SCC(=O)OCc3nc(N)nc(N)n3)nc3ccccc32)cc1
InChIInChI=1S/C21H21N7O3S/c1-2-30-14-9-7-13(8-10-14)28-16-6-4-3-5-15(16)24-21(28)32-12-18(29)31-11-17-25-19(22)27-20(23)26-17/h3-10H,2,11-12H2,1H3,(H4,22,23,25,26,27)
InChIKeyWWFFWZQUDUTLJD-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.61
Rot. Bonds8

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate (PubChem CID 27720476) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate
PubChem CID27720476
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate
SMILESCCOc1ccc(-n2c(SCC(=O)OCc3nc(N)nc(N)n3)nc3ccccc32)cc1
InChIInChI=1S/C21H21N7O3S/c1-2-30-14-9-7-13(8-10-14)28-16-6-4-3-5-15(16)24-21(28)32-12-18(29)31-11-17-25-19(22)27-20(23)26-17/h3-10H,2,11-12H2,1H3,(H4,22,23,25,26,27)
InChIKeyWWFFWZQUDUTLJD-UHFFFAOYSA-N
XLogP2.61
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412
3-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689209
1-(4-ethoxyphenyl)benzimidazol-2-amine
CID 43148828
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7224396
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 5157936
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 55390499
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 5220329
2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 4527196
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
N-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4789081
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 4881241

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate (CID 27720476) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate is CCOc1ccc(-n2c(SCC(=O)OCc3nc(N)nc(N)n3)nc3ccccc32)cc1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate?
The InChIKey is WWFFWZQUDUTLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-2-30-14-9-7-13(8-10-14)28-16-6-4-3-5-15(16)24-21(28)32-12-18(29)31-11-17-25-19(22)27-20(23)26-17/h3-10H,2,11-12H2,1H3,(H4,22,23,25,26,27).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate has a molecular weight of 451.51 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 27720476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).