methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate

C15H19N5O4 — CID 29128239

IUPACmethyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1
InChIInChI=1S/C15H19N5O4/c1-20(2)14-17-13(16-9-22-3)18-15(19-14)24-11-7-5-10(6-8-11)12(21)23-4/h5-8H,9H2,1-4H3,(H,16,17,18,19)
InChIKeyXGGPEHRXUMEGOP-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.53
Rot. Bonds7

About methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate

methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 29128239) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID29128239
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Namemethyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1
InChIInChI=1S/C15H19N5O4/c1-20(2)14-17-13(16-9-22-3)18-15(19-14)24-11-7-5-10(6-8-11)12(21)23-4/h5-8H,9H2,1-4H3,(H,16,17,18,19)
InChIKeyXGGPEHRXUMEGOP-UHFFFAOYSA-N
XLogP1.53
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate with MolForge

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Related Compounds

methyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 742835
methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 4256590
ethyl 4-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3236720
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
(2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 1001944
4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzohydrazide
CID 23820823
methyl 4-[[4-(benzylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
CID 6958950
4-(4-ethylphenoxy)-6-hydrazinyl-N,N-dimethyl-1,3,5-triazin-2-amine
CID 80915253
2-N,2-N-dimethyl-6-phenoxy-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80869615
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
(1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3131761
2-[4-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]oxy]phenyl]ethanol
CID 107710379

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (CID 29128239) is methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is COCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1.
What is the InChIKey of methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is XGGPEHRXUMEGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-20(2)14-17-13(16-9-22-3)18-15(19-14)24-11-7-5-10(6-8-11)12(21)23-4/h5-8H,9H2,1-4H3,(H,16,17,18,19).
What are the key properties of methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 333.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 29128239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).