methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate

C23H19N7O3 — CID 135256169

IUPACmethyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1
InChIInChI=1S/C23H19N7O3/c1-32-22(31)14-33-18-7-3-5-16(9-18)12-30-13-21(28-29-30)20-10-19(26-23(25)27-20)17-6-2-4-15(8-17)11-24/h2-10,13H,12,14H2,1H3,(H2,25,26,27)
InChIKeyQVWQGSUECGNNBT-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.46
Rot. Bonds7

About methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate

methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate (PubChem CID 135256169) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate
PubChem CID135256169
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC Namemethyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1
InChIInChI=1S/C23H19N7O3/c1-32-22(31)14-33-18-7-3-5-16(9-18)12-30-13-21(28-29-30)20-10-19(26-23(25)27-20)17-6-2-4-15(8-17)11-24/h2-10,13H,12,14H2,1H3,(H2,25,26,27)
InChIKeyQVWQGSUECGNNBT-UHFFFAOYSA-N
XLogP2.46
TPSA141.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate
CID 135241406
methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 135255955
3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256363
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
N-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]methanesulfinamide
CID 142404236
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135255994
3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid
CID 135255914
2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 135255935
(2R)-6-amino-2-[(2R)-2-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propyl]hexanoic acid
CID 166667530
N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
CID 142404267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate (CID 135256169) is methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate is COC(=O)COc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1.
What is the InChIKey of methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate?
The InChIKey is QVWQGSUECGNNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3/c1-32-22(31)14-33-18-7-3-5-16(9-18)12-30-13-21(28-29-30)20-10-19(26-23(25)27-20)17-6-2-4-15(8-17)11-24/h2-10,13H,12,14H2,1H3,(H2,25,26,27).
What are the key properties of methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate?
methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate has a molecular weight of 441.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 135256169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).