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

C19H23N5O6 — CID 135672005

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

2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135672005) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135672005
• Molecular Formula: C19H23N5O6
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.16
• IUPAC Name: 2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC(N)=O)c(OC)c1
• InChI: InChI=1S/C19H23N5O6/c1-11-16(18(26)29-7-6-27-2)17(24-19(23-11)21-10-22-24)12-4-5-13(14(8-12)28-3)30-9-15(20)25/h4-5,8,10,17H,6-7,9H2,1-3H3,(H2,20,25)(H,21,22,23)
• InChIKey: LXHBZSGELUCJRV-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135672005) is 2-methoxyethyl 7-[4-(2-amino-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 2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

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

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

The InChIKey is LXHBZSGELUCJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-11-16(18(26)29-7-6-27-2)17(24-19(23-11)21-10-22-24)12-4-5-13(14(8-12)28-3)30-9-15(20)25/h4-5,8,10,17H,6-7,9H2,1-3H3,(H2,20,25)(H,21,22,23).

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

2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135672005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).