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

C12H13N5O3 — CID 9416576

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate
SMILESNc1nc(N)nc(COC(=O)COc2ccccc2)n1
InChIInChI=1S/C12H13N5O3/c13-11-15-9(16-12(14)17-11)6-20-10(18)7-19-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,13,14,15,16,17)
InChIKeyPEQAKDVNJPTMBA-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.16
Rot. Bonds5

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

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate (PubChem CID 9416576) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate
PubChem CID9416576
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate
SMILESNc1nc(N)nc(COC(=O)COc2ccccc2)n1
InChIInChI=1S/C12H13N5O3/c13-11-15-9(16-12(14)17-11)6-20-10(18)7-19-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,13,14,15,16,17)
InChIKeyPEQAKDVNJPTMBA-UHFFFAOYSA-N
XLogP0.16
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 7593564
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(3-methylphenoxy)acetate
CID 25462028
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3-methylphenoxy)acetate
CID 7754352
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-cyanophenoxy)acetate
CID 4847727
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 7631130
(4-aminoquinazolin-2-yl)methyl 3-phenoxypropanoate
CID 27914976
pyrimidin-2-ylmethyl 2-(2-aminophenoxy)acetate
CID 62698645
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 28568700
[2-(methylamino)-2-oxoethyl] 2-phenoxyacetate
CID 7980270

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate (CID 9416576) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate is Nc1nc(N)nc(COC(=O)COc2ccccc2)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate?
The InChIKey is PEQAKDVNJPTMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-11-15-9(16-12(14)17-11)6-20-10(18)7-19-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,13,14,15,16,17).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate has a molecular weight of 275.27 g/mol, XLogP of 0.16, 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 2-phenoxyacetate is sourced from PubChem (CID 9416576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).