5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine

C27H27N7O2 — CID 56963405

About 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine

5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine (PubChem CID 56963405) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine
• PubChem CID: 56963405
• Molecular Formula: C27H27N7O2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.22
• IUPAC Name: 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine
• SMILES: COc1ccc(Cc2nc(N)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)cc1OC
• InChI: InChI=1S/C27H27N7O2/c1-17-29-21(12-11-20-10-9-19-6-4-5-7-22(19)31-20)16-26(30-17)34-25(32-27(28)33-34)15-18-8-13-23(35-2)24(14-18)36-3/h4-10,13-14,16H,11-12,15H2,1-3H3,(H2,28,33)
• InChIKey: ZTDHDUIQBPSZIX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 113.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine?

The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine (CID 56963405) is 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine?

The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine is COc1ccc(Cc2nc(N)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)cc1OC.

What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine?

The InChIKey is ZTDHDUIQBPSZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-29-21(12-11-20-10-9-19-6-4-5-7-22(19)31-20)16-26(30-17)34-25(32-27(28)33-34)15-18-8-13-23(35-2)24(14-18)36-3/h4-10,13-14,16H,11-12,15H2,1-3H3,(H2,28,33).

What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine?

5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine has a molecular weight of 481.56 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 56963405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).