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

C19H17F2N5O3 — CID 7663764

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(OC(F)F)c2)n1
InChIInChI=1S/C19H17F2N5O3/c1-11-5-2-3-8-14(11)23-19-25-15(24-18(22)26-19)10-28-16(27)12-6-4-7-13(9-12)29-17(20)21/h2-9,17H,10H2,1H3,(H3,22,23,24,25,26)
InChIKeyLWEQQKQVZUYMGF-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.46
Rot. Bonds7

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate (PubChem CID 7663764) has the molecular formula C19H17F2N5O3 and a molecular weight of 401.37 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate
PubChem CID7663764
Molecular FormulaC19H17F2N5O3
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(OC(F)F)c2)n1
InChIInChI=1S/C19H17F2N5O3/c1-11-5-2-3-8-14(11)23-19-25-15(24-18(22)26-19)10-28-16(27)12-6-4-7-13(9-12)29-17(20)21/h2-9,17H,10H2,1H3,(H3,22,23,24,25,26)
InChIKeyLWEQQKQVZUYMGF-UHFFFAOYSA-N
XLogP3.46
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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 3-(difluoromethoxy)benzoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate (CID 7663764) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(OC(F)F)c2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate?
The InChIKey is LWEQQKQVZUYMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3/c1-11-5-2-3-8-14(11)23-19-25-15(24-18(22)26-19)10-28-16(27)12-6-4-7-13(9-12)29-17(20)21/h2-9,17H,10H2,1H3,(H3,22,23,24,25,26).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate has a molecular weight of 401.37 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 7663764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).