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

C23H31ClN4O5 — CID 118944999

IUPACmethyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)OC)c(=O)n2CC2CCCCC2)cc1Cl
InChIInChI=1S/C23H31ClN4O5/c1-4-33-19-11-10-17(12-18(19)24)25-21-26-22(30)28(13-15(2)20(29)32-3)23(31)27(21)14-16-8-6-5-7-9-16/h10-12,15-16H,4-9,13-14H2,1-3H3,(H,25,26,30)/t15-/m1/s1
InChIKeyUJYDZLOKKDZQMW-OAHLLOKOSA-N
MW478.98 g/mol
LogP3.59
Rot. Bonds9

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

methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate (PubChem CID 118944999) has the molecular formula C23H31ClN4O5 and a molecular weight of 478.98 g/mol. Its IUPAC name is methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
PubChem CID118944999
Molecular FormulaC23H31ClN4O5
Molecular Weight478.98 g/mol
Exact Mass478.20
IUPAC Namemethyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
SMILESCCOc1ccc(Nc2nc(=O)n(C[C@@H](C)C(=O)OC)c(=O)n2CC2CCCCC2)cc1Cl
InChIInChI=1S/C23H31ClN4O5/c1-4-33-19-11-10-17(12-18(19)24)25-21-26-22(30)28(13-15(2)20(29)32-3)23(31)27(21)14-16-8-6-5-7-9-16/h10-12,15-16H,4-9,13-14H2,1-3H3,(H,25,26,30)/t15-/m1/s1
InChIKeyUJYDZLOKKDZQMW-OAHLLOKOSA-N
XLogP3.59
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate (CID 118944999) is methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-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)n2CC2CCCCC2)cc1Cl.
What is the InChIKey of methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
The InChIKey is UJYDZLOKKDZQMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H31ClN4O5/c1-4-33-19-11-10-17(12-18(19)24)25-21-26-22(30)28(13-15(2)20(29)32-3)23(31)27(21)14-16-8-6-5-7-9-16/h10-12,15-16H,4-9,13-14H2,1-3H3,(H,25,26,30)/t15-/m1/s1.
What are the key properties of methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate?
methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate has a molecular weight of 478.98 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-(3-chloro-4-ethoxyanilino)-3-(cyclohexylmethyl)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 118944999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).