2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile

C21H17N7O2 — CID 137306151

IUPAC2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile
SMILESCc1cccc(-n2nn[nH]c2=O)c1COc1ccc(-c2ncccc2C#N)c(C)n1
InChIInChI=1S/C21H17N7O2/c1-13-5-3-7-18(28-21(29)25-26-27-28)17(13)12-30-19-9-8-16(14(2)24-19)20-15(11-22)6-4-10-23-20/h3-10H,12H2,1-2H3,(H,25,27,29)
InChIKeySOPAEVIBOMSLRT-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.48
Rot. Bonds5

About 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile

2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile (PubChem CID 137306151) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile
PubChem CID137306151
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile
SMILESCc1cccc(-n2nn[nH]c2=O)c1COc1ccc(-c2ncccc2C#N)c(C)n1
InChIInChI=1S/C21H17N7O2/c1-13-5-3-7-18(28-21(29)25-26-27-28)17(13)12-30-19-9-8-16(14(2)24-19)20-15(11-22)6-4-10-23-20/h3-10H,12H2,1-2H3,(H,25,27,29)
InChIKeySOPAEVIBOMSLRT-UHFFFAOYSA-N
XLogP2.48
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile (CID 137306151) is 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile is Cc1cccc(-n2nn[nH]c2=O)c1COc1ccc(-c2ncccc2C#N)c(C)n1.
What is the InChIKey of 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile?
The InChIKey is SOPAEVIBOMSLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-13-5-3-7-18(28-21(29)25-26-27-28)17(13)12-30-19-9-8-16(14(2)24-19)20-15(11-22)6-4-10-23-20/h3-10H,12H2,1-2H3,(H,25,27,29).
What are the key properties of 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile?
2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 399.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 137306151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).