methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H25N5O4 — CID 136980597

About methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136980597) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136980597
• Molecular Formula: C20H25N5O4
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.19
• IUPAC Name: methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCN(CC)C(=O)COc1ccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)cc1
• InChI: InChI=1S/C20H25N5O4/c1-5-24(6-2)16(26)11-29-15-9-7-14(8-10-15)18-17(19(27)28-4)13(3)23-20-21-12-22-25(18)20/h7-10,12,18H,5-6,11H2,1-4H3,(H,21,22,23)
• InChIKey: IGAAZHUYYLFBKQ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136980597) is methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCN(CC)C(=O)COc1ccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)cc1.

What is the InChIKey of methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is IGAAZHUYYLFBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-5-24(6-2)16(26)11-29-15-9-7-14(8-10-15)18-17(19(27)28-4)13(3)23-20-21-12-22-25(18)20/h7-10,12,18H,5-6,11H2,1-4H3,(H,21,22,23).

What are the key properties of methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136980597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).