[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate

C22H24N6O3 — CID 55458665

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate
SMILESCN(C)c1nc(N)nc(COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)n1
InChIInChI=1S/C22H24N6O3/c1-28(2)22-26-18(25-21(23)27-22)14-31-20(30)17(13-15-9-5-3-6-10-15)24-19(29)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,24,29)(H2,23,25,26,27)
InChIKeyGLBRLOPXQAVIEI-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.60
Rot. Bonds8

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate (PubChem CID 55458665) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate
PubChem CID55458665
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate
SMILESCN(C)c1nc(N)nc(COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)n1
InChIInChI=1S/C22H24N6O3/c1-28(2)22-26-18(25-21(23)27-22)14-31-20(30)17(13-15-9-5-3-6-10-15)24-19(29)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,24,29)(H2,23,25,26,27)
InChIKeyGLBRLOPXQAVIEI-UHFFFAOYSA-N
XLogP1.60
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2R)-2-benzamido-3-phenylpropanoate
CID 31048252
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
[2-(N-methylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4148550
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2582585
ethenyl (2S)-2-benzamido-3-phenylpropanoate
CID 90679313
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-benzamido-3-phenylpropanoate
CID 55730624
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2121472
N-[(2R)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464831
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate (CID 55458665) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate is CN(C)c1nc(N)nc(COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)n1.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate?
The InChIKey is GLBRLOPXQAVIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-28(2)22-26-18(25-21(23)27-22)14-31-20(30)17(13-15-9-5-3-6-10-15)24-19(29)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,24,29)(H2,23,25,26,27).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate has a molecular weight of 420.47 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 55458665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).