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

C20H18N6O3 — CID 4847727

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)COc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H18N6O3/c1-13-4-2-3-5-16(13)23-20-25-17(24-19(22)26-20)11-29-18(27)12-28-15-8-6-14(10-21)7-9-15/h2-9H,11-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyYZHLYZUMZPYSMV-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.50
Rot. Bonds7

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate (PubChem CID 4847727) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate
PubChem CID4847727
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)COc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H18N6O3/c1-13-4-2-3-5-16(13)23-20-25-17(24-19(22)26-20)11-29-18(27)12-28-15-8-6-14(10-21)7-9-15/h2-9H,11-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyYZHLYZUMZPYSMV-UHFFFAOYSA-N
XLogP2.50
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-methylphenoxy)acetate
CID 7754352
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
[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-(4-chlorophenoxy)acetate
CID 7593564
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982055
[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 4-[(2-cyanoacetyl)amino]benzoate
CID 18283280
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 7631130
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate
CID 9416576
[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 hexa-2,4-dienoate
CID 71954066
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate (CID 4847727) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate is Cc1ccccc1Nc1nc(N)nc(COC(=O)COc2ccc(C#N)cc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate?
The InChIKey is YZHLYZUMZPYSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-13-4-2-3-5-16(13)23-20-25-17(24-19(22)26-20)11-29-18(27)12-28-15-8-6-14(10-21)7-9-15/h2-9H,11-12H2,1H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate has a molecular weight of 390.40 g/mol, XLogP of 2.50, 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-(4-cyanophenoxy)acetate is sourced from PubChem (CID 4847727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).