(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate

C14H17N5O2S — CID 9412911

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCc2nc(N)nc(N)n2)c1
InChIInChI=1S/C14H17N5O2S/c1-8-3-4-9(2)10(5-8)22-7-12(20)21-6-11-17-13(15)19-14(16)18-11/h3-5H,6-7H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyFQTPTNDECGTUDQ-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.49
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 9412911) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID9412911
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCc2nc(N)nc(N)n2)c1
InChIInChI=1S/C14H17N5O2S/c1-8-3-4-9(2)10(5-8)22-7-12(20)21-6-11-17-13(15)19-14(16)18-11/h3-5H,6-7H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyFQTPTNDECGTUDQ-UHFFFAOYSA-N
XLogP1.49
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7537166
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788536
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889811
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8913571
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889772
(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16595248
ethyl 5-amino-4-cyano-3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]thiophene-2-carboxylate
CID 7788607
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(2-fluorophenyl)sulfanylacetate
CID 7593898
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788521
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate (CID 9412911) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCc2nc(N)nc(N)n2)c1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is FQTPTNDECGTUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-8-3-4-9(2)10(5-8)22-7-12(20)21-6-11-17-13(15)19-14(16)18-11/h3-5H,6-7H2,1-2H3,(H4,15,16,17,18,19).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 319.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 9412911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).