[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate

C20H21N5O3S — CID 7669489

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C20H21N5O3S/c1-12-6-4-5-7-15(12)22-20-24-17(23-19(21)25-20)11-28-18(26)14-9-8-13(29-3)10-16(14)27-2/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyBPRPBUVVIJYOBA-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.59
Rot. Bonds7

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 7669489) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID7669489
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C20H21N5O3S/c1-12-6-4-5-7-15(12)22-20-24-17(23-19(21)25-20)11-28-18(26)14-9-8-13(29-3)10-16(14)27-2/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyBPRPBUVVIJYOBA-UHFFFAOYSA-N
XLogP3.59
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7669424
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-ethoxypyridine-3-carboxylate
CID 2497842
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7274834
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 46641437
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-but-2-enoate
CID 7663688
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-1-ylacetate
CID 7889562
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 27790200

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate (CID 7669489) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCc1nc(N)nc(Nc2ccccc2C)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is BPRPBUVVIJYOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-6-4-5-7-15(12)22-20-24-17(23-19(21)25-20)11-28-18(26)14-9-8-13(29-3)10-16(14)27-2/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 411.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 7669489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).