[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate

C21H19N5O4 — CID 27028087

IUPAC[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)c2oc3ccccc3c2C)n1
InChIInChI=1S/C21H19N5O4/c1-12-13-7-3-5-9-15(13)30-18(12)19(27)29-11-17-24-20(22)26-21(25-17)23-14-8-4-6-10-16(14)28-2/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyOOURCRDRLQEGFJ-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.62
Rot. Bonds6

About [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 27028087) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
PubChem CID27028087
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccccc1Nc1nc(N)nc(COC(=O)c2oc3ccccc3c2C)n1
InChIInChI=1S/C21H19N5O4/c1-12-13-7-3-5-9-15(13)30-18(12)19(27)29-11-17-24-20(22)26-21(25-17)23-14-8-4-6-10-16(14)28-2/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyOOURCRDRLQEGFJ-UHFFFAOYSA-N
XLogP3.62
TPSA125.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 1-methylindole-3-carboxylate
CID 9380142
2-N-(2-methoxyphenyl)-6-(3-methyl-1-benzofuran-2-yl)-1,3,5-triazine-2,4-diamine
CID 1248279
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24523927
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46509712
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46641448
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl oxolane-2-carboxylate
CID 42921235
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46641840
7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one
CID 30833957
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 46641437
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34786138
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
CID 7614759
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate (CID 27028087) is [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate is COc1ccccc1Nc1nc(N)nc(COC(=O)c2oc3ccccc3c2C)n1.
What is the InChIKey of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is OOURCRDRLQEGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-12-13-7-3-5-9-15(13)30-18(12)19(27)29-11-17-24-20(22)26-21(25-17)23-14-8-4-6-10-16(14)28-2/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate?
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 27028087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).