(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C23H23N7O2 — CID 55402885

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H23N7O2/c1-15-19(16(2)30(29-15)18-11-7-4-8-12-18)13-21(31)32-14-20-26-22(24)28-23(27-20)25-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyJQKWVJPFIAJKED-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.29
Rot. Bonds7

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 55402885) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID55402885
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)OCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H23N7O2/c1-15-19(16(2)30(29-15)18-11-7-4-8-12-18)13-21(31)32-14-20-26-22(24)28-23(27-20)25-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyJQKWVJPFIAJKED-UHFFFAOYSA-N
XLogP3.29
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 33067591
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 78818933
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(2-fluorophenyl)sulfanylacetate
CID 7593898
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 7593484
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661881
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(1H-indol-3-yl)acetate
CID 7593328
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate
CID 32935322
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
[2-oxo-2-(propylamino)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629414
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 27263523
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7593891

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 55402885) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is Cc1nn(-c2ccccc2)c(C)c1CC(=O)OCc1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is JQKWVJPFIAJKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-15-19(16(2)30(29-15)18-11-7-4-8-12-18)13-21(31)32-14-20-26-22(24)28-23(27-20)25-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 429.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 55402885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).