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

C21H22N6O3 — CID 2097282

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c1
InChIInChI=1S/C21H22N6O3/c1-13-6-5-8-15(10-13)19(29)23-11-18(28)30-12-17-25-20(22)27-21(26-17)24-16-9-4-3-7-14(16)2/h3-10H,11-12H2,1-2H3,(H,23,29)(H3,22,24,25,26,27)
InChIKeyXSXCXWRLLAUOFE-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.29
Rot. Bonds7

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 2097282) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate
PubChem CID2097282
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c1
InChIInChI=1S/C21H22N6O3/c1-13-6-5-8-15(10-13)19(29)23-11-18(28)30-12-17-25-20(22)27-21(26-17)24-16-9-4-3-7-14(16)2/h3-10H,11-12H2,1-2H3,(H,23,29)(H3,22,24,25,26,27)
InChIKeyXSXCXWRLLAUOFE-UHFFFAOYSA-N
XLogP2.29
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
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 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate (CID 2097282) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is XSXCXWRLLAUOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-13-6-5-8-15(10-13)19(29)23-11-18(28)30-12-17-25-20(22)27-21(26-17)24-16-9-4-3-7-14(16)2/h3-10H,11-12H2,1-2H3,(H,23,29)(H3,22,24,25,26,27).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 406.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 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 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 2097282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).