methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate

C21H16N8O2 — CID 135241330

IUPACmethyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cn2cc(-c3cc(-c4ccc(C#N)cc4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H16N8O2/c1-31-20(30)16-4-2-3-15(24-16)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-7-5-13(10-22)6-8-14/h2-9,12H,11H2,1H3,(H2,23,25,26)
InChIKeyFWTUKMAMFGNCSF-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.09
Rot. Bonds5

About methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate

methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 135241330) has the molecular formula C21H16N8O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
PubChem CID135241330
Molecular FormulaC21H16N8O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Namemethyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cn2cc(-c3cc(-c4ccc(C#N)cc4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H16N8O2/c1-31-20(30)16-4-2-3-15(24-16)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-7-5-13(10-22)6-8-14/h2-9,12H,11H2,1H3,(H2,23,25,26)
InChIKeyFWTUKMAMFGNCSF-UHFFFAOYSA-N
XLogP2.09
TPSA145.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate (CID 135241330) is methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cn2cc(-c3cc(-c4ccc(C#N)cc4)nc(N)n3)nn2)n1.
What is the InChIKey of methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is FWTUKMAMFGNCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O2/c1-31-20(30)16-4-2-3-15(24-16)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-7-5-13(10-22)6-8-14/h2-9,12H,11H2,1H3,(H2,23,25,26).
What are the key properties of methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 135241330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).