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

C21H18N4O4 — CID 3241368

IUPACmethyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N4O4/c1-13-17(20(27)28-2)18(25-21(24-13)22-12-23-25)14-8-10-16(11-9-14)29-19(26)15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,22,23,24)
InChIKeyMRUKKQUCKOREOL-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.96
Rot. Bonds4

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

methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3241368) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3241368
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N4O4/c1-13-17(20(27)28-2)18(25-21(24-13)22-12-23-25)14-8-10-16(11-9-14)29-19(26)15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,22,23,24)
InChIKeyMRUKKQUCKOREOL-UHFFFAOYSA-N
XLogP2.96
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3241368) is methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MRUKKQUCKOREOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-17(20(27)28-2)18(25-21(24-13)22-12-23-25)14-8-10-16(11-9-14)29-19(26)15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,22,23,24).
What are the key properties of methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3241368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).