[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate

C20H20ClN5O3 — CID 25356785

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H20ClN5O3/c1-12-3-7-15(8-4-12)23-20-25-17(24-19(22)26-20)11-28-18(27)13(2)29-16-9-5-14(21)6-10-16/h3-10,13H,11H2,1-2H3,(H3,22,23,24,25,26)/t13-/m0/s1
InChIKeyBHBXJLFFZLTODK-ZDUSSCGKSA-N
MW413.87 g/mol
LogP3.67
Rot. Bonds7

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate (PubChem CID 25356785) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
PubChem CID25356785
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H20ClN5O3/c1-12-3-7-15(8-4-12)23-20-25-17(24-19(22)26-20)11-28-18(27)13(2)29-16-9-5-14(21)6-10-16/h3-10,13H,11H2,1-2H3,(H3,22,23,24,25,26)/t13-/m0/s1
InChIKeyBHBXJLFFZLTODK-ZDUSSCGKSA-N
XLogP3.67
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
[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 4-chloro-2-hydroxybenzoate
CID 7631431
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46509712
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 27248834
[4-amino-6-(4-propan-2-yloxyanilino)-1,3,5-triazin-2-yl]methanol
CID 175988761
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 7593564
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2E,4E)-hexa-2,4-dienoate
CID 24562668
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7593439
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 46821284

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate (CID 25356785) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate is Cc1ccc(Nc2nc(N)nc(COC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate?
The InChIKey is BHBXJLFFZLTODK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-12-3-7-15(8-4-12)23-20-25-17(24-19(22)26-20)11-28-18(27)13(2)29-16-9-5-14(21)6-10-16/h3-10,13H,11H2,1-2H3,(H3,22,23,24,25,26)/t13-/m0/s1.
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate has a molecular weight of 413.87 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 25356785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).