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

C20H20FN5O2S — CID 7651033

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCSc2ccc(F)cc2)n1
InChIInChI=1S/C20H20FN5O2S/c1-13-4-2-3-5-16(13)23-20-25-17(24-19(22)26-20)12-28-18(27)10-11-29-15-8-6-14(21)7-9-15/h2-9H,10-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyVAHLNLQADWMAGW-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.87
Rot. Bonds8

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7651033) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7651033
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCSc2ccc(F)cc2)n1
InChIInChI=1S/C20H20FN5O2S/c1-13-4-2-3-5-16(13)23-20-25-17(24-19(22)26-20)12-28-18(27)10-11-29-15-8-6-14(21)7-9-15/h2-9H,10-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyVAHLNLQADWMAGW-UHFFFAOYSA-N
XLogP3.87
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.87
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-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 7651033) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)CCSc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is VAHLNLQADWMAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-13-4-2-3-5-16(13)23-20-25-17(24-19(22)26-20)12-28-18(27)10-11-29-15-8-6-14(21)7-9-15/h2-9H,10-12H2,1H3,(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-(4-fluorophenyl)sulfanylpropanoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 413.48 g/mol, XLogP of 3.87, 8 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-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7651033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).