methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate

C19H25N5O4 — CID 21349345

IUPACmethyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate
SMILESCCC(=O)Nc1nc(C)nc(NC(C)COCc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C19H25N5O4/c1-5-16(25)23-19-22-13(3)21-18(24-19)20-12(2)10-28-11-14-7-6-8-15(9-14)17(26)27-4/h6-9,12H,5,10-11H2,1-4H3,(H2,20,21,22,23,24,25)
InChIKeyOVISTSZPLDRGJN-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.33
Rot. Bonds9

About methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate

methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate (PubChem CID 21349345) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate
PubChem CID21349345
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Namemethyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate
SMILESCCC(=O)Nc1nc(C)nc(NC(C)COCc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C19H25N5O4/c1-5-16(25)23-19-22-13(3)21-18(24-19)20-12(2)10-28-11-14-7-6-8-15(9-14)17(26)27-4/h6-9,12H,5,10-11H2,1-4H3,(H2,20,21,22,23,24,25)
InChIKeyOVISTSZPLDRGJN-UHFFFAOYSA-N
XLogP2.33
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate with MolForge

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Related Compounds

6-methyl-2-N-[1-[(3-nitrophenyl)methoxy]propan-2-yl]-1,3,5-triazine-2,4-diamine
CID 21349322
methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
CID 176845562
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
N-[4-[4-(3,5-dimethylthiophen-2-yl)butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]propanamide
CID 22090956
N-[4-[1-(5-bromothiophen-2-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]propanamide
CID 59874359
methyl 3-(1-methoxypropan-2-ylamino)benzoate
CID 62536226
methyl 3-propylbenzoate
CID 12861009
ethyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353225
(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate
CID 1218695
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate?
The IUPAC name of methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate (CID 21349345) is methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate?
The canonical SMILES for methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate is CCC(=O)Nc1nc(C)nc(NC(C)COCc2cccc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate?
The InChIKey is OVISTSZPLDRGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-5-16(25)23-19-22-13(3)21-18(24-19)20-12(2)10-28-11-14-7-6-8-15(9-14)17(26)27-4/h6-9,12H,5,10-11H2,1-4H3,(H2,20,21,22,23,24,25).
What are the key properties of methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate?
methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[4-methyl-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]propoxymethyl]benzoate is sourced from PubChem (CID 21349345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).