butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H33N5O5 — CID 135805836

About butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805836) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805836
• Molecular Formula: C24H33N5O5
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.25
• IUPAC Name: butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC(=O)N(CC)CC)c(OC)c1
• InChI: InChI=1S/C24H33N5O5/c1-6-9-12-33-23(31)21-16(4)27-24-25-15-26-29(24)22(21)17-10-11-18(19(13-17)32-5)34-14-20(30)28(7-2)8-3/h10-11,13,15,22H,6-9,12,14H2,1-5H3,(H,25,26,27)
• InChIKey: DWYLCLRSFYCXKW-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805836) is butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC(=O)N(CC)CC)c(OC)c1.

What is the InChIKey of butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is DWYLCLRSFYCXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-6-9-12-33-23(31)21-16(4)27-24-25-15-26-29(24)22(21)17-10-11-18(19(13-17)32-5)34-14-20(30)28(7-2)8-3/h10-11,13,15,22H,6-9,12,14H2,1-5H3,(H,25,26,27).

What are the key properties of butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).