methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate

C22H18N8O2 — CID 156776085

IUPACmethyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)nn2)n1
InChIInChI=1S/C22H18N8O2/c1-13-14(10-23)5-3-7-16(13)18-9-19(27-22(24)26-18)20-12-30(29-28-20)11-15-6-4-8-17(25-15)21(31)32-2/h3-9,12H,11H2,1-2H3,(H2,24,26,27)
InChIKeyCCCVLPQXANCFNB-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.39
Rot. Bonds5

About methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate

methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 156776085) has the molecular formula C22H18N8O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
PubChem CID156776085
Molecular FormulaC22H18N8O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Namemethyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)nn2)n1
InChIInChI=1S/C22H18N8O2/c1-13-14(10-23)5-3-7-16(13)18-9-19(27-22(24)26-18)20-12-30(29-28-20)11-15-6-4-8-17(25-15)21(31)32-2/h3-9,12H,11H2,1-2H3,(H2,24,26,27)
InChIKeyCCCVLPQXANCFNB-UHFFFAOYSA-N
XLogP2.39
TPSA145.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate (CID 156776085) is methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)nn2)n1.
What is the InChIKey of methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is CCCVLPQXANCFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O2/c1-13-14(10-23)5-3-7-16(13)18-9-19(27-22(24)26-18)20-12-30(29-28-20)11-15-6-4-8-17(25-15)21(31)32-2/h3-9,12H,11H2,1-2H3,(H2,24,26,27).
What are the key properties of methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 2.39, 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-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 156776085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).