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

C27H25N7O2 — CID 78107575

IUPAC2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(C=Cc3ccc4ncccc4n3)nc(C)n2)cc1OC
InChIInChI=1S/C27H25N7O2/c1-17-29-21(9-8-20-10-11-22-23(32-20)6-5-13-28-22)16-27(30-17)34-26(31-18(2)33-34)15-19-7-12-24(35-3)25(14-19)36-4/h5-14,16H,15H2,1-4H3
InChIKeyJBIDGEYYHMGOHG-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.40
Rot. Bonds7

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

2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine (PubChem CID 78107575) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine.

Molecular Properties

Compound Name2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine
PubChem CID78107575
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(C=Cc3ccc4ncccc4n3)nc(C)n2)cc1OC
InChIInChI=1S/C27H25N7O2/c1-17-29-21(9-8-20-10-11-22-23(32-20)6-5-13-28-22)16-27(30-17)34-26(31-18(2)33-34)15-19-7-12-24(35-3)25(14-19)36-4/h5-14,16H,15H2,1-4H3
InChIKeyJBIDGEYYHMGOHG-UHFFFAOYSA-N
XLogP4.40
TPSA100.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine?
The IUPAC name of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine (CID 78107575) is 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine.
What is the SMILES notation for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine?
The canonical SMILES for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine is COc1ccc(Cc2nc(C)nn2-c2cc(C=Cc3ccc4ncccc4n3)nc(C)n2)cc1OC.
What is the InChIKey of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine?
The InChIKey is JBIDGEYYHMGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-17-29-21(9-8-20-10-11-22-23(32-20)6-5-13-28-22)16-27(30-17)34-26(31-18(2)33-34)15-19-7-12-24(35-3)25(14-19)36-4/h5-14,16H,15H2,1-4H3.
What are the key properties of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine?
2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine has a molecular weight of 479.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine is sourced from PubChem (CID 78107575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).