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

C17H23N5O3 — CID 21349336

IUPACmethyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate
SMILESCCC(COCc1ccccc1C(=O)OC)Nc1nc(C)nc(N)n1
InChIInChI=1S/C17H23N5O3/c1-4-13(21-17-20-11(2)19-16(18)22-17)10-25-9-12-7-5-6-8-14(12)15(23)24-3/h5-8,13H,4,9-10H2,1-3H3,(H3,18,19,20,21,22)
InChIKeyZBGCMNABBPMAOB-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.96
Rot. Bonds8

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

methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate (PubChem CID 21349336) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate
PubChem CID21349336
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Namemethyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate
SMILESCCC(COCc1ccccc1C(=O)OC)Nc1nc(C)nc(N)n1
InChIInChI=1S/C17H23N5O3/c1-4-13(21-17-20-11(2)19-16(18)22-17)10-25-9-12-7-5-6-8-14(12)15(23)24-3/h5-8,13H,4,9-10H2,1-3H3,(H3,18,19,20,21,22)
InChIKeyZBGCMNABBPMAOB-UHFFFAOYSA-N
XLogP1.96
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[3-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]pentyl]benzoate
CID 21348582
6-methyl-2-N-[1-[2-(trifluoromethyl)phenoxy]butan-2-yl]-1,3,5-triazine-2,4-diamine
CID 21348569
methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
CID 138110870
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
2-N-[1-(4-chlorophenyl)pentan-3-yl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 21348659
N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
CID 21349381
methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
CID 112579088
2-N-[1-(3,4-dimethylphenyl)pentan-3-yl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 21348651
2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 58658121
methyl 2-[(3,5-dichlorophenoxy)methoxymethyl]benzoate
CID 71371053
methyl 2-(2-prop-2-enoxyethoxymethyl)benzoate
CID 145437677
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate?
The IUPAC name of methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate (CID 21349336) is methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate.
What is the SMILES notation for methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate?
The canonical SMILES for methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate is CCC(COCc1ccccc1C(=O)OC)Nc1nc(C)nc(N)n1.
What is the InChIKey of methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate?
The InChIKey is ZBGCMNABBPMAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-4-13(21-17-20-11(2)19-16(18)22-17)10-25-9-12-7-5-6-8-14(12)15(23)24-3/h5-8,13H,4,9-10H2,1-3H3,(H3,18,19,20,21,22).
What are the key properties of methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate?
methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate has a molecular weight of 345.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]butoxymethyl]benzoate is sourced from PubChem (CID 21349336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).