2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline

C28H26N6O2 — CID 71533674

IUPAC2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccc4ccccc4n3)nc(C)n2)cc1OC
InChIInChI=1S/C28H26N6O2/c1-18-29-23(13-12-22-11-10-21-7-5-6-8-24(21)32-22)17-28(30-18)34-27(31-19(2)33-34)16-20-9-14-25(35-3)26(15-20)36-4/h5-15,17H,16H2,1-4H3/b13-12+
InChIKeyNTGAXRAUMFKTOA-OUKQBFOZSA-N
MW478.56 g/mol
LogP5.00
Rot. Bonds7

About 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline

2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline (PubChem CID 71533674) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline
PubChem CID71533674
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccc4ccccc4n3)nc(C)n2)cc1OC
InChIInChI=1S/C28H26N6O2/c1-18-29-23(13-12-22-11-10-21-7-5-6-8-24(21)32-22)17-28(30-18)34-27(31-19(2)33-34)16-20-9-14-25(35-3)26(15-20)36-4/h5-15,17H,16H2,1-4H3/b13-12+
InChIKeyNTGAXRAUMFKTOA-OUKQBFOZSA-N
XLogP5.00
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline (CID 71533674) is 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline is COc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccc4ccccc4n3)nc(C)n2)cc1OC.
What is the InChIKey of 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline?
The InChIKey is NTGAXRAUMFKTOA-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-18-29-23(13-12-22-11-10-21-7-5-6-8-24(21)32-22)17-28(30-18)34-27(31-19(2)33-34)16-20-9-14-25(35-3)26(15-20)36-4/h5-15,17H,16H2,1-4H3/b13-12+.
What are the key properties of 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline?
2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline has a molecular weight of 478.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline is sourced from PubChem (CID 71533674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).