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

C18H22N4O3 — CID 3242331

IUPACbutyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OC)c1
InChIInChI=1S/C18H22N4O3/c1-4-5-9-25-17(23)15-12(2)21-18-19-11-20-22(18)16(15)13-7-6-8-14(10-13)24-3/h6-8,10-11,16H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyMEAKBURRILZLFD-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.92
Rot. Bonds6

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

butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3242331) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3242331
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namebutyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OC)c1
InChIInChI=1S/C18H22N4O3/c1-4-5-9-25-17(23)15-12(2)21-18-19-11-20-22(18)16(15)13-7-6-8-14(10-13)24-3/h6-8,10-11,16H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyMEAKBURRILZLFD-UHFFFAOYSA-N
XLogP2.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3242331) is butyl 7-(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-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OC)c1.
What is the InChIKey of butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MEAKBURRILZLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-5-9-25-17(23)15-12(2)21-18-19-11-20-22(18)16(15)13-7-6-8-14(10-13)24-3/h6-8,10-11,16H,4-5,9H2,1-3H3,(H,19,20,21).
What are the key properties of butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3242331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).