methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate

C24H24N6O3 — CID 166626049

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)Nc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
InChIInChI=1S/C24H24N6O3/c1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-33-24-28-15-27-23(30-24)29-21(22(31)32-2)11-19-12-25-14-26-19/h3-10,12,14-15,21H,11,13H2,1-2H3,(H,25,26)(H,27,28,29,30)/t21-/m0/s1
InChIKeyJVPSKGGRSWVYBV-NRFANRHFSA-N
MW444.50 g/mol
LogP3.35
Rot. Bonds9

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 166626049) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID166626049
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)Nc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
InChIInChI=1S/C24H24N6O3/c1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-33-24-28-15-27-23(30-24)29-21(22(31)32-2)11-19-12-25-14-26-19/h3-10,12,14-15,21H,11,13H2,1-2H3,(H,25,26)(H,27,28,29,30)/t21-/m0/s1
InChIKeyJVPSKGGRSWVYBV-NRFANRHFSA-N
XLogP3.35
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate (CID 166626049) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate is COC(=O)[C@H](Cc1cnc[nH]1)Nc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is JVPSKGGRSWVYBV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-16-18(9-6-10-20(16)17-7-4-3-5-8-17)13-33-24-28-15-27-23(30-24)29-21(22(31)32-2)11-19-12-25-14-26-19/h3-10,12,14-15,21H,11,13H2,1-2H3,(H,25,26)(H,27,28,29,30)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 444.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 166626049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).