methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate

C23H25ClN4O5 — CID 58578937

IUPACmethyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)OC)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O5/c1-4-33-19-11-9-18(10-12-19)25-21-26-22(30)28(13-15(2)20(29)32-3)23(31)27(21)14-16-5-7-17(24)8-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,25,26,30)/t15-/m1/s1
InChIKeyLLXZMQNNOVIISR-OAHLLOKOSA-N
MW472.93 g/mol
LogP3.06
Rot. Bonds9

About methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate

methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate (PubChem CID 58578937) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
PubChem CID58578937
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Namemethyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)OC)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O5/c1-4-33-19-11-9-18(10-12-19)25-21-26-22(30)28(13-15(2)20(29)32-3)23(31)27(21)14-16-5-7-17(24)8-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,25,26,30)/t15-/m1/s1
InChIKeyLLXZMQNNOVIISR-OAHLLOKOSA-N
XLogP3.06
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 121295638
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578468
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578794
(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 130278166
methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945262
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295489
methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 118945214
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631
(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278225
methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 58578816
(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 118945257

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate (CID 58578937) is methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate is CCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)OC)c(=O)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The InChIKey is LLXZMQNNOVIISR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-4-33-19-11-9-18(10-12-19)25-21-26-22(30)28(13-15(2)20(29)32-3)23(31)27(21)14-16-5-7-17(24)8-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,25,26,30)/t15-/m1/s1.
What are the key properties of methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate has a molecular weight of 472.93 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 58578937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).