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

C22H25N5O4 — CID 7631826

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H25N5O4/c1-15-5-7-16(8-6-15)24-22-26-19(25-21(23)27-22)14-31-20(28)4-3-13-30-18-11-9-17(29-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyUEHDTRBOEVJOMM-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.42
Rot. Bonds10

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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate (PubChem CID 7631826) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
PubChem CID7631826
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H25N5O4/c1-15-5-7-16(8-6-15)24-22-26-19(25-21(23)27-22)14-31-20(28)4-3-13-30-18-11-9-17(29-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyUEHDTRBOEVJOMM-UHFFFAOYSA-N
XLogP3.42
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 7631130
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
CID 22108401
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
6-[(4-methoxyphenoxy)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 937121
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7631067
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 28568700
(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-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 7593564

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate (CID 7631826) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate?
The InChIKey is UEHDTRBOEVJOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-15-5-7-16(8-6-15)24-22-26-19(25-21(23)27-22)14-31-20(28)4-3-13-30-18-11-9-17(29-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate has a molecular weight of 423.47 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 7631826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).