methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

C33H34N6O6 — CID 19746716

IUPACmethyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(Nc3ccc(C(=O)OC4(C)CCCCC4)cc3)n2)cc1
InChIInChI=1S/C33H34N6O6/c1-33(19-5-4-6-20-33)45-29(42)23-11-17-26(18-12-23)36-32-38-30(34-24-13-7-21(8-14-24)27(40)43-2)37-31(39-32)35-25-15-9-22(10-16-25)28(41)44-3/h7-18H,4-6,19-20H2,1-3H3,(H3,34,35,36,37,38,39)
InChIKeyXWNWTRNGYSJBSQ-UHFFFAOYSA-N
MW610.67 g/mol
LogP6.56
Rot. Bonds10

About methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 19746716) has the molecular formula C33H34N6O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID19746716
Molecular FormulaC33H34N6O6
Molecular Weight610.67 g/mol
Exact Mass610.25
IUPAC Namemethyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(Nc3ccc(C(=O)OC4(C)CCCCC4)cc3)n2)cc1
InChIInChI=1S/C33H34N6O6/c1-33(19-5-4-6-20-33)45-29(42)23-11-17-26(18-12-23)36-32-38-30(34-24-13-7-21(8-14-24)27(40)43-2)37-31(39-32)35-25-15-9-22(10-16-25)28(41)44-3/h7-18H,4-6,19-20H2,1-3H3,(H3,34,35,36,37,38,39)
InChIKeyXWNWTRNGYSJBSQ-UHFFFAOYSA-N
XLogP6.56
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 19746716) is methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(Nc3ccc(C(=O)OC4(C)CCCCC4)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is XWNWTRNGYSJBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O6/c1-33(19-5-4-6-20-33)45-29(42)23-11-17-26(18-12-23)36-32-38-30(34-24-13-7-21(8-14-24)27(40)43-2)37-31(39-32)35-25-15-9-22(10-16-25)28(41)44-3/h7-18H,4-6,19-20H2,1-3H3,(H3,34,35,36,37,38,39).
What are the key properties of methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 610.67 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-methoxycarbonylanilino)-6-[4-(1-methylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 19746716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).