(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate

C22H23N5O4 — CID 28568700

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H23N5O4/c1-2-30-17-10-8-15(9-11-17)18(28)12-13-20(29)31-14-19-25-21(23)27-22(26-19)24-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H3,23,24,25,26,27)
InChIKeyJOFXUOQBCKMRQV-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.30
Rot. Bonds10

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate (PubChem CID 28568700) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
PubChem CID28568700
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H23N5O4/c1-2-30-17-10-8-15(9-11-17)18(28)12-13-20(29)31-14-19-25-21(23)27-22(26-19)24-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H3,23,24,25,26,27)
InChIKeyJOFXUOQBCKMRQV-UHFFFAOYSA-N
XLogP3.30
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
(4-aminoquinazolin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 27908531
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 7593564
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
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 4-(4-methoxyphenoxy)butanoate
CID 7631826
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
CID 22108401
1-[4-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methoxy]phenyl]propan-1-one
CID 18079129
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 7631130
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 46821610
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate (CID 28568700) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate is CCOc1ccc(C(=O)CCC(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate?
The InChIKey is JOFXUOQBCKMRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-2-30-17-10-8-15(9-11-17)18(28)12-13-20(29)31-14-19-25-21(23)27-22(26-19)24-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H3,23,24,25,26,27).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate has a molecular weight of 421.46 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 28568700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).