(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate

C18H15F2N5O4S — CID 18775054

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESNc1nc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H15F2N5O4S/c19-16(20)30(27,28)13-8-6-11(7-9-13)15(26)29-10-14-23-17(21)25-18(24-14)22-12-4-2-1-3-5-12/h1-9,16H,10H2,(H3,21,22,23,24,25)
InChIKeyRENDVQJSLGICHW-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.55
Rot. Bonds7

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 18775054) has the molecular formula C18H15F2N5O4S and a molecular weight of 435.41 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID18775054
Molecular FormulaC18H15F2N5O4S
Molecular Weight435.41 g/mol
Exact Mass435.08
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESNc1nc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H15F2N5O4S/c19-16(20)30(27,28)13-8-6-11(7-9-13)15(26)29-10-14-23-17(21)25-18(24-14)22-12-4-2-1-3-5-12/h1-9,16H,10H2,(H3,21,22,23,24,25)
InChIKeyRENDVQJSLGICHW-UHFFFAOYSA-N
XLogP2.55
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 18775054) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate is Nc1nc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is RENDVQJSLGICHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O4S/c19-16(20)30(27,28)13-8-6-11(7-9-13)15(26)29-10-14-23-17(21)25-18(24-14)22-12-4-2-1-3-5-12/h1-9,16H,10H2,(H3,21,22,23,24,25).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 435.41 g/mol, XLogP of 2.55, 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 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 18775054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).