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

C23H29N5O5 — CID 135805564

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

prop-2-enyl 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 135805564) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is prop-2-enyl 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: prop-2-enyl 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: 135805564
• Molecular Formula: C23H29N5O5
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.22
• IUPAC Name: prop-2-enyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC(=O)N(CC)CC)c(OC)c1
• InChI: InChI=1S/C23H29N5O5/c1-6-11-32-22(30)20-15(4)26-23-24-14-25-28(23)21(20)16-9-10-17(18(12-16)31-5)33-13-19(29)27(7-2)8-3/h6,9-10,12,14,21H,1,7-8,11,13H2,2-5H3,(H,24,25,26)
• InChIKey: PQPZXNWQAUSCSH-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 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 prop-2-enyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805564) is prop-2-enyl 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 prop-2-enyl 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 prop-2-enyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC(=O)N(CC)CC)c(OC)c1.

What is the InChIKey of prop-2-enyl 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 PQPZXNWQAUSCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-6-11-32-22(30)20-15(4)26-23-24-14-25-28(23)21(20)16-9-10-17(18(12-16)31-5)33-13-19(29)27(7-2)8-3/h6,9-10,12,14,21H,1,7-8,11,13H2,2-5H3,(H,24,25,26).

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

prop-2-enyl 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 455.52 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 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 135805564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).