[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

C23H22N6O3 — CID 55495694

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C23H22N6O3/c1-14-7-3-6-10-18(14)25-23-27-19(26-22(24)28-23)13-32-20(30)11-12-29-15(2)16-8-4-5-9-17(16)21(29)31/h3-10H,2,11-13H2,1H3,(H3,24,25,26,27,28)
InChIKeyCBHYEOYEYSWCHS-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.07
Rot. Bonds7

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (PubChem CID 55495694) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
PubChem CID55495694
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C23H22N6O3/c1-14-7-3-6-10-18(14)25-23-27-19(26-22(24)28-23)13-32-20(30)11-12-29-15(2)16-8-4-5-9-17(16)21(29)31/h3-10H,2,11-13H2,1H3,(H3,24,25,26,27,28)
InChIKeyCBHYEOYEYSWCHS-UHFFFAOYSA-N
XLogP3.07
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51518203
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]isoindole-1,3-dione
CID 7662914
[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 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 27549295
[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-(3-methylphenoxy)acetate
CID 7754352
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate
CID 4847727
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2605317
[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-aminopyrazine-2-carboxylate
CID 7274834
naphthalen-1-ylmethyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 42384969

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (CID 55495694) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is C=C1c2ccccc2C(=O)N1CCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The InChIKey is CBHYEOYEYSWCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-7-3-6-10-18(14)25-23-27-19(26-22(24)28-23)13-32-20(30)11-12-29-15(2)16-8-4-5-9-17(16)21(29)31/h3-10H,2,11-13H2,1H3,(H3,24,25,26,27,28).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate has a molecular weight of 430.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55495694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).