(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate

C20H21N5O4 — CID 7778835

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1OC
InChIInChI=1S/C20H21N5O4/c1-3-28-15-10-9-13(11-16(15)27-2)18(26)29-12-17-23-19(21)25-20(24-17)22-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyQMAYXNPPOUTFSO-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.96
Rot. Bonds8

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate (PubChem CID 7778835) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
PubChem CID7778835
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1OC
InChIInChI=1S/C20H21N5O4/c1-3-28-15-10-9-13(11-16(15)27-2)18(26)29-12-17-23-19(21)25-20(24-17)22-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyQMAYXNPPOUTFSO-UHFFFAOYSA-N
XLogP2.96
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.96
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 4-iodobenzoate
CID 28559006
methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate
CID 26971082
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7593860
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619399
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46641840
4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7593781
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24523927
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate
CID 7631106

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate (CID 7778835) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1OC.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate?
The InChIKey is QMAYXNPPOUTFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-3-28-15-10-9-13(11-16(15)27-2)18(26)29-12-17-23-19(21)25-20(24-17)22-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate has a molecular weight of 395.42 g/mol, XLogP of 2.96, 8 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-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 7778835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).