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

C21H20N8O2 — CID 166192448

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
SMILESCc1cccc(-n2nnc(C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)c2C)c1
InChIInChI=1S/C21H20N8O2/c1-13-7-6-10-16(11-13)29-14(2)18(27-28-29)19(30)31-12-17-24-20(22)26-21(25-17)23-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyDKBORXIYKSKNHV-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.75
Rot. Bonds6

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate (PubChem CID 166192448) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
PubChem CID166192448
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
SMILESCc1cccc(-n2nnc(C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)c2C)c1
InChIInChI=1S/C21H20N8O2/c1-13-7-6-10-16(11-13)29-14(2)18(27-28-29)19(30)31-12-17-24-20(22)26-21(25-17)23-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyDKBORXIYKSKNHV-UHFFFAOYSA-N
XLogP2.75
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
(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 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402885
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 25349202
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7593891
(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
(5-tert-butyl-3-pyridinyl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate
CID 166360151
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate (CID 166192448) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate is Cc1cccc(-n2nnc(C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)c2C)c1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate?
The InChIKey is DKBORXIYKSKNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-13-7-6-10-16(11-13)29-14(2)18(27-28-29)19(30)31-12-17-24-20(22)26-21(25-17)23-15-8-4-3-5-9-15/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 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-methyl-1-(3-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 166192448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).