methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate

C20H19N7O2 — CID 118725441

IUPACmethyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(Nc2ccc(CN)cc2)nc2nccn12
InChIInChI=1S/C20H19N7O2/c1-29-17(28)15-4-2-3-5-16(15)24-20-26-18(25-19-22-10-11-27(19)20)23-14-8-6-13(12-21)7-9-14/h2-11H,12,21H2,1H3,(H2,22,23,24,25,26)
InChIKeyVIPLNRFYEITNFN-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.86
Rot. Bonds6

About methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate

methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate (PubChem CID 118725441) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate
PubChem CID118725441
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Namemethyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(Nc2ccc(CN)cc2)nc2nccn12
InChIInChI=1S/C20H19N7O2/c1-29-17(28)15-4-2-3-5-16(15)24-20-26-18(25-19-22-10-11-27(19)20)23-14-8-6-13(12-21)7-9-14/h2-11H,12,21H2,1H3,(H2,22,23,24,25,26)
InChIKeyVIPLNRFYEITNFN-UHFFFAOYSA-N
XLogP2.86
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate (CID 118725441) is methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(Nc2ccc(CN)cc2)nc2nccn12.
What is the InChIKey of methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate?
The InChIKey is VIPLNRFYEITNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-29-17(28)15-4-2-3-5-16(15)24-20-26-18(25-19-22-10-11-27(19)20)23-14-8-6-13(12-21)7-9-14/h2-11H,12,21H2,1H3,(H2,22,23,24,25,26).
What are the key properties of methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate?
methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate has a molecular weight of 389.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(aminomethyl)anilino]imidazo[1,2-a][1,3,5]triazin-4-yl]amino]benzoate is sourced from PubChem (CID 118725441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).