methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate

C14H14ClN3O3 — CID 58222965

IUPACmethyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate
SMILESCCOc1nc(Cl)nc(Cc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C14H14ClN3O3/c1-3-21-14-17-11(16-13(15)18-14)8-9-4-6-10(7-5-9)12(19)20-2/h4-7H,3,8H2,1-2H3
InChIKeyQYRULWAYZDVTOI-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.30
Rot. Bonds5

About methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate

methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate (PubChem CID 58222965) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate
PubChem CID58222965
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Namemethyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate
SMILESCCOc1nc(Cl)nc(Cc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C14H14ClN3O3/c1-3-21-14-17-11(16-13(15)18-14)8-9-4-6-10(7-5-9)12(19)20-2/h4-7H,3,8H2,1-2H3
InChIKeyQYRULWAYZDVTOI-UHFFFAOYSA-N
XLogP2.30
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-ethoxy-6-[(4-methoxyphenyl)methyl]-1,3,5-triazine
CID 58039547
methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223013
tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223036
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 4-(1,8-naphthyridin-2-ylmethyl)benzoate
CID 134944004
methyl 4-[(4-chloroquinolin-2-yl)methyl]benzoate
CID 10543090
methyl 4-[(6-chloro-2-pyridinyl)oxymethyl]benzoate
CID 156540912
ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223007
tert-butyl 4-[4-[[4-[2-(1-ethenylcyclopropyl)sulfonylacetyl]phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[4-[(4-methoxycarbonylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazine-1-carboxylate;methyl 4-[[4-chloro-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoate;4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoic acid
CID 162200480
2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-1-methylbenzimidazole
CID 79754810
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate (CID 58222965) is methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate is CCOc1nc(Cl)nc(Cc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate?
The InChIKey is QYRULWAYZDVTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-3-21-14-17-11(16-13(15)18-14)8-9-4-6-10(7-5-9)12(19)20-2/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate?
methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate has a molecular weight of 307.74 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate is sourced from PubChem (CID 58222965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).