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

C20H14N8O2 — CID 135256158

IUPAC6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)O)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C20H14N8O2/c21-9-12-3-1-4-13(7-12)16-8-17(25-20(22)24-16)18-11-28(27-26-18)10-14-5-2-6-15(23-14)19(29)30/h1-8,11H,10H2,(H,29,30)(H2,22,24,25)
InChIKeyJYVFWCRCMQLOSB-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.00
Rot. Bonds5

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

6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 135256158) has the molecular formula C20H14N8O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID135256158
Molecular FormulaC20H14N8O2
Molecular Weight398.39 g/mol
Exact Mass398.12
IUPAC Name6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)O)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C20H14N8O2/c21-9-12-3-1-4-13(7-12)16-8-17(25-20(22)24-16)18-11-28(27-26-18)10-14-5-2-6-15(23-14)19(29)30/h1-8,11H,10H2,(H,29,30)(H2,22,24,25)
InChIKeyJYVFWCRCMQLOSB-UHFFFAOYSA-N
XLogP2.00
TPSA156.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid (CID 135256158) is 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)O)n4)nn3)nc(N)n2)c1.
What is the InChIKey of 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is JYVFWCRCMQLOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N8O2/c21-9-12-3-1-4-13(7-12)16-8-17(25-20(22)24-16)18-11-28(27-26-18)10-14-5-2-6-15(23-14)19(29)30/h1-8,11H,10H2,(H,29,30)(H2,22,24,25).
What are the key properties of 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 135256158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).