(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate

C20H20ClN5O3 — CID 7593439

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H20ClN5O3/c1-20(2,29-15-10-8-13(21)9-11-15)17(27)28-12-16-24-18(22)26-19(25-16)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyMNQQQDLBEVBNIM-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.75
Rot. Bonds7

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 7593439) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID7593439
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H20ClN5O3/c1-20(2,29-15-10-8-13(21)9-11-15)17(27)28-12-16-24-18(22)26-19(25-16)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyMNQQQDLBEVBNIM-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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-(4-chlorophenoxy)acetate
CID 7593564
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 46821284
(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
6-[(4-methoxyphenoxy)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 937121
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 25349202
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 7593484
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 28579583
(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)methyl 2-iodobenzoate
CID 46821928

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 7593439) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is MNQQQDLBEVBNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-20(2,29-15-10-8-13(21)9-11-15)17(27)28-12-16-24-18(22)26-19(25-16)23-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 413.87 g/mol, XLogP of 3.75, 7 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 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 7593439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).