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

C21H16N8O2 — CID 135241406

IUPACmethyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1
InChIInChI=1S/C21H16N8O2/c1-31-20(30)15-5-6-24-16(8-15)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-4-2-3-13(7-14)10-22/h2-9,12H,11H2,1H3,(H2,23,25,26)
InChIKeyRBHKNKYCXZDPOI-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.09
Rot. Bonds5

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

methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 135241406) has the molecular formula C21H16N8O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate
PubChem CID135241406
Molecular FormulaC21H16N8O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Namemethyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1
InChIInChI=1S/C21H16N8O2/c1-31-20(30)15-5-6-24-16(8-15)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-4-2-3-13(7-14)10-22/h2-9,12H,11H2,1H3,(H2,23,25,26)
InChIKeyRBHKNKYCXZDPOI-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

Analyze methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate 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-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate
CID 135256169
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-(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
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-[[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
3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256363
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
1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
CID 135260572
3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135260610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate (CID 135241406) is methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)c1.
What is the InChIKey of methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is RBHKNKYCXZDPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O2/c1-31-20(30)15-5-6-24-16(8-15)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-4-2-3-13(7-14)10-22/h2-9,12H,11H2,1H3,(H2,23,25,26).
What are the key properties of methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate?
methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-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 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 135241406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).