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

C28H28N6O2 — CID 71548336

IUPAC2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)cc1OC
InChIInChI=1S/C28H28N6O2/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/h5-11,14-15,17H,12-13,16H2,1-4H3
InChIKeyWUGPENIGCFWIMG-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.62
Rot. Bonds8

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

2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline (PubChem CID 71548336) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 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]ethyl]quinoline.

Molecular Properties

Compound Name2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline
PubChem CID71548336
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline
SMILESCOc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)cc1OC
InChIInChI=1S/C28H28N6O2/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/h5-11,14-15,17H,12-13,16H2,1-4H3
InChIKeyWUGPENIGCFWIMG-UHFFFAOYSA-N
XLogP4.62
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]ethyl]quinoline?
The IUPAC name of 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline (CID 71548336) is 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline.
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]ethyl]quinoline?
The canonical SMILES for 2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline is COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)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]ethyl]quinoline?
The InChIKey is WUGPENIGCFWIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/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/h5-11,14-15,17H,12-13,16H2,1-4H3.
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]ethyl]quinoline?
2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline has a molecular weight of 480.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]ethyl]quinoline is sourced from PubChem (CID 71548336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).