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

C20H26N4O4 — CID 3242930

IUPACbutyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C20H26N4O4/c1-5-7-10-28-19(25)17-13(3)23-20-21-12-22-24(20)18(17)14-8-9-15(27-6-2)16(11-14)26-4/h8-9,11-12,18H,5-7,10H2,1-4H3,(H,21,22,23)
InChIKeyMHZDPKOQWRGYLM-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.32
Rot. Bonds8

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

butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3242930) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3242930
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Namebutyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C20H26N4O4/c1-5-7-10-28-19(25)17-13(3)23-20-21-12-22-24(20)18(17)14-8-9-15(27-6-2)16(11-14)26-4/h8-9,11-12,18H,5-7,10H2,1-4H3,(H,21,22,23)
InChIKeyMHZDPKOQWRGYLM-UHFFFAOYSA-N
XLogP3.32
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3242930) is butyl 7-(4-ethoxy-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-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 7-(4-ethoxy-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)c(OC)c1.
What is the InChIKey of butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MHZDPKOQWRGYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-5-7-10-28-19(25)17-13(3)23-20-21-12-22-24(20)18(17)14-8-9-15(27-6-2)16(11-14)26-4/h8-9,11-12,18H,5-7,10H2,1-4H3,(H,21,22,23).
What are the key properties of butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3242930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).