methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate

C22H31ClN6O4 — CID 87338675

IUPACmethyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Cl)nc(NCCCCCCNC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C22H31ClN6O4/c1-22(2,3)33-21(31)25-13-8-6-5-7-12-24-19-27-18(23)28-20(29-19)26-16-11-9-10-15(14-16)17(30)32-4/h9-11,14H,5-8,12-13H2,1-4H3,(H,25,31)(H2,24,26,27,28,29)
InChIKeyCUWJBDKYHUWFIA-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.55
Rot. Bonds11

About methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate

methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 87338675) has the molecular formula C22H31ClN6O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID87338675
Molecular FormulaC22H31ClN6O4
Molecular Weight478.98 g/mol
Exact Mass478.21
IUPAC Namemethyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Cl)nc(NCCCCCCNC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C22H31ClN6O4/c1-22(2,3)33-21(31)25-13-8-6-5-7-12-24-19-27-18(23)28-20(29-19)26-16-11-9-10-15(14-16)17(30)32-4/h9-11,14H,5-8,12-13H2,1-4H3,(H,25,31)(H2,24,26,27,28,29)
InChIKeyCUWJBDKYHUWFIA-UHFFFAOYSA-N
XLogP4.55
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 67074103
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
CID 21191174
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
CID 103702920
methyl 3-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240080
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223013

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate (CID 87338675) is methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(Cl)nc(NCCCCCCNC(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is CUWJBDKYHUWFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O4/c1-22(2,3)33-21(31)25-13-8-6-5-7-12-24-19-27-18(23)28-20(29-19)26-16-11-9-10-15(14-16)17(30)32-4/h9-11,14H,5-8,12-13H2,1-4H3,(H,25,31)(H2,24,26,27,28,29).
What are the key properties of methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate?
methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 478.98 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 87338675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).