[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C22H19F3N8O2 — CID 31212460

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)n2)cc1
InChIInChI=1S/C22H19F3N8O2/c1-12-3-6-15(7-4-12)29-21-31-17(30-20(26)32-21)11-35-19(34)16-10-28-33(13(16)2)18-8-5-14(9-27-18)22(23,24)25/h3-10H,11H2,1-2H3,(H3,26,29,30,31,32)
InChIKeyDGOIAQUDQDSTEB-UHFFFAOYSA-N
MW484.44 g/mol
LogP3.77
Rot. Bonds6

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 31212460) has the molecular formula C22H19F3N8O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID31212460
Molecular FormulaC22H19F3N8O2
Molecular Weight484.44 g/mol
Exact Mass484.16
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)n2)cc1
InChIInChI=1S/C22H19F3N8O2/c1-12-3-6-15(7-4-12)29-21-31-17(30-20(26)32-21)11-35-19(34)16-10-28-33(13(16)2)18-8-5-14(9-27-18)22(23,24)25/h3-10H,11H2,1-2H3,(H3,26,29,30,31,32)
InChIKeyDGOIAQUDQDSTEB-UHFFFAOYSA-N
XLogP3.77
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661881
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55509358
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31211449
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
CID 7631431
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31212890
[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 2,6-dimethoxybenzoate
CID 8025677
5-methyl-N-[6-(4-methylphenoxy)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 167963025
N-(4-methylphenyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46430085
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 7631130

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 31212460) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is Cc1ccc(Nc2nc(N)nc(COC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is DGOIAQUDQDSTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O2/c1-12-3-6-15(7-4-12)29-21-31-17(30-20(26)32-21)11-35-19(34)16-10-28-33(13(16)2)18-8-5-14(9-27-18)22(23,24)25/h3-10H,11H2,1-2H3,(H3,26,29,30,31,32).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 484.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 31212460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).