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

C21H20FN5O3 — CID 4792680

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN5O3/c1-13-4-2-3-5-16(13)24-21-26-18(25-20(23)27-21)12-30-19(29)11-10-17(28)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3,(H3,23,24,25,26,27)
InChIKeyBLPAGGXRUYRJKJ-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.35
Rot. Bonds8

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 4792680) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID4792680
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN5O3/c1-13-4-2-3-5-16(13)24-21-26-18(25-20(23)27-21)12-30-19(29)11-10-17(28)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3,(H3,23,24,25,26,27)
InChIKeyBLPAGGXRUYRJKJ-UHFFFAOYSA-N
XLogP3.35
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.35
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 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 4792680) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)CCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is BLPAGGXRUYRJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-13-4-2-3-5-16(13)24-21-26-18(25-20(23)27-21)12-30-19(29)11-10-17(28)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3,(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-(4-fluorophenyl)-4-oxobutanoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 409.42 g/mol, XLogP of 3.35, 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 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 4792680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).