(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate

C13H15N5O3 — CID 8923474

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCc2nc(N)nc(N)n2)c1
InChIInChI=1S/C13H15N5O3/c1-20-6-8-3-2-4-9(5-8)11(19)21-7-10-16-12(14)18-13(15)17-10/h2-5H,6-7H2,1H3,(H4,14,15,16,17,18)
InChIKeyFMDWWRGZHDLYGN-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.54
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate (PubChem CID 8923474) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate
PubChem CID8923474
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCc2nc(N)nc(N)n2)c1
InChIInChI=1S/C13H15N5O3/c1-20-6-8-3-2-4-9(5-8)11(19)21-7-10-16-12(14)18-13(15)17-10/h2-5H,6-7H2,1H3,(H4,14,15,16,17,18)
InChIKeyFMDWWRGZHDLYGN-UHFFFAOYSA-N
XLogP0.54
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(methylsulfinylmethyl)benzoate
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(1-propyltetrazol-5-yl)methyl 3-(methoxymethyl)benzoate
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propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
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(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate (CID 8923474) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCc2nc(N)nc(N)n2)c1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate?
The InChIKey is FMDWWRGZHDLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-20-6-8-3-2-4-9(5-8)11(19)21-7-10-16-12(14)18-13(15)17-10/h2-5H,6-7H2,1H3,(H4,14,15,16,17,18).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate has a molecular weight of 289.30 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate is sourced from PubChem (CID 8923474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).