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

C21H16N8O2 — CID 135255894

IUPACmethyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H16N8O2/c1-31-20(30)16-7-3-6-15(24-16)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-5-2-4-13(8-14)10-22/h2-9,12H,11H2,1H3,(H2,23,25,26)
InChIKeyUSBMWCCCRSEVPN-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.09
Rot. Bonds5

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

methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 135255894) has the molecular formula C21H16N8O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
PubChem CID135255894
Molecular FormulaC21H16N8O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Namemethyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H16N8O2/c1-31-20(30)16-7-3-6-15(24-16)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-5-2-4-13(8-14)10-22/h2-9,12H,11H2,1H3,(H2,23,25,26)
InChIKeyUSBMWCCCRSEVPN-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 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate
CID 135241406
methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 156776085
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
N-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]methanesulfinamide
CID 142404236
1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
CID 135260572
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
methyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenoxy]acetate
CID 135256169
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
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 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate (CID 135255894) is methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.
What is the InChIKey of methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is USBMWCCCRSEVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O2/c1-31-20(30)16-7-3-6-15(24-16)11-29-12-19(27-28-29)18-9-17(25-21(23)26-18)14-5-2-4-13(8-14)10-22/h2-9,12H,11H2,1H3,(H2,23,25,26).
What are the key properties of methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[4-[2-amino-6-(3-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-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 135255894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).