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

C19H16F3N5O2 — CID 4789540

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H16F3N5O2/c1-11-4-2-3-5-14(11)24-18-26-15(25-17(23)27-18)10-29-16(28)12-6-8-13(9-7-12)19(20,21)22/h2-9H,10H2,1H3,(H3,23,24,25,26,27)
InChIKeyPNCTXQRYLBGZIR-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.88
Rot. Bonds5

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate (PubChem CID 4789540) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate
PubChem CID4789540
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H16F3N5O2/c1-11-4-2-3-5-14(11)24-18-26-15(25-17(23)27-18)10-29-16(28)12-6-8-13(9-7-12)19(20,21)22/h2-9H,10H2,1H3,(H3,23,24,25,26,27)
InChIKeyPNCTXQRYLBGZIR-UHFFFAOYSA-N
XLogP3.88
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate (CID 4789540) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is PNCTXQRYLBGZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-11-4-2-3-5-14(11)24-18-26-15(25-17(23)27-18)10-29-16(28)12-6-8-13(9-7-12)19(20,21)22/h2-9H,10H2,1H3,(H3,23,24,25,26,27).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 403.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 4789540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).