3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C24H33N7O3 — CID 67308415

About 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308415) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
• PubChem CID: 67308415
• Molecular Formula: C24H33N7O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.26
• IUPAC Name: 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
• SMILES: CC(C)n1c(=O)n(C)c(=O)c2nc(-c3ccc(OCCN4CCC(N(C)C)CC4)cc3)nnc21
• InChI: InChI=1S/C24H33N7O3/c1-16(2)31-22-20(23(32)29(5)24(31)33)25-21(26-27-22)17-6-8-19(9-7-17)34-15-14-30-12-10-18(11-13-30)28(3)4/h6-9,16,18H,10-15H2,1-5H3
• InChIKey: GARISEQOOVAVNH-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 98.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?

The IUPAC name of 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308415) is 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

What is the SMILES notation for 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?

The canonical SMILES for 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CC(C)n1c(=O)n(C)c(=O)c2nc(-c3ccc(OCCN4CCC(N(C)C)CC4)cc3)nnc21.

What is the InChIKey of 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?

The InChIKey is GARISEQOOVAVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-16(2)31-22-20(23(32)29(5)24(31)33)25-21(26-27-22)17-6-8-19(9-7-17)34-15-14-30-12-10-18(11-13-30)28(3)4/h6-9,16,18H,10-15H2,1-5H3.

What are the key properties of 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?

3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 467.57 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).