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

C17H23N5O3 — CID 4256590

IUPACmethyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCC(C)Nc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1
InChIInChI=1S/C17H23N5O3/c1-6-11(2)18-15-19-16(22(3)4)21-17(20-15)25-13-9-7-12(8-10-13)14(23)24-5/h7-11H,6H2,1-5H3,(H,18,19,20,21)
InChIKeyMGIRCDIIBXJYOF-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.73
Rot. Bonds7

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

methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 4256590) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID4256590
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Namemethyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCC(C)Nc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1
InChIInChI=1S/C17H23N5O3/c1-6-11(2)18-15-19-16(22(3)4)21-17(20-15)25-13-9-7-12(8-10-13)14(23)24-5/h7-11H,6H2,1-5H3,(H,18,19,20,21)
InChIKeyMGIRCDIIBXJYOF-UHFFFAOYSA-N
XLogP2.73
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 742835
methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 29128239
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
4-(4-ethylphenoxy)-6-hydrazinyl-N,N-dimethyl-1,3,5-triazin-2-amine
CID 80915253
(1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3131761
methyl 4-[[4-(benzylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
CID 6958950
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
2-N,2-N-dimethyl-6-phenoxy-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80869615
ethyl 4-[[4-(diethylamino)-6-(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 23265613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (CID 4256590) is methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is CCC(C)Nc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1.
What is the InChIKey of methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is MGIRCDIIBXJYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-6-11(2)18-15-19-16(22(3)4)21-17(20-15)25-13-9-7-12(8-10-13)14(23)24-5/h7-11H,6H2,1-5H3,(H,18,19,20,21).
What are the key properties of methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 345.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 4256590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).