(5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H16N4O4 — CID 8661814

IUPAC(5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C17H16N4O4/c1-10-6-7-18-17-19-15(20-21(10)17)16(23)25-9-13-8-12(11(2)22)4-5-14(13)24-3/h4-8H,9H2,1-3H3
InChIKeyRDGFANYUMAZDNZ-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.00
Rot. Bonds5

About (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 8661814) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID8661814
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C17H16N4O4/c1-10-6-7-18-17-19-15(20-21(10)17)16(23)25-9-13-8-12(11(2)22)4-5-14(13)24-3/h4-8H,9H2,1-3H3
InChIKeyRDGFANYUMAZDNZ-UHFFFAOYSA-N
XLogP2.00
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661797
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
cyanomethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29169569
(5-acetyl-2-methoxyphenyl)methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125580
(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 2535559
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 35839797
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 8661814) is (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is RDGFANYUMAZDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10-6-7-18-17-19-15(20-21(10)17)16(23)25-9-13-8-12(11(2)22)4-5-14(13)24-3/h4-8H,9H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 8661814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).