(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate

C22H19N5O2S — CID 7602927

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H19N5O2S/c1-14-7-9-15(10-8-14)17-11-12-30-19(17)20(28)29-13-18-25-21(23)27-22(26-18)24-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H3,23,24,25,26,27)
InChIKeyZHUGWAQZTBWVCL-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.59
Rot. Bonds6

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7602927) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7602927
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H19N5O2S/c1-14-7-9-15(10-8-14)17-11-12-30-19(17)20(28)29-13-18-25-21(23)27-22(26-18)24-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H3,23,24,25,26,27)
InChIKeyZHUGWAQZTBWVCL-UHFFFAOYSA-N
XLogP4.59
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 46821928
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
(4-amino-6-anilino-1,3,5-triazin-2-yl)methanol
CID 117058513
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
[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 1,3-benzothiazole-6-carboxylate
CID 7631106
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxochromene-2-carboxylate
CID 7614759

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7602927) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is ZHUGWAQZTBWVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-14-7-9-15(10-8-14)17-11-12-30-19(17)20(28)29-13-18-25-21(23)27-22(26-18)24-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H3,23,24,25,26,27).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7602927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).