methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C16H16N4O4 — CID 666850

IUPACmethyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2nc(-c3ccc(OC)cc3)[nH]n2c1=O
InChIInChI=1S/C16H16N4O4/c1-9-12(8-13(21)24-3)15(22)20-16(17-9)18-14(19-20)10-4-6-11(23-2)7-5-10/h4-7H,8H2,1-3H3,(H,17,18,19)
InChIKeyOVSUWWCVXQJRRW-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.12
Rot. Bonds4

About methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 666850) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID666850
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2nc(-c3ccc(OC)cc3)[nH]n2c1=O
InChIInChI=1S/C16H16N4O4/c1-9-12(8-13(21)24-3)15(22)20-16(17-9)18-14(19-20)10-4-6-11(23-2)7-5-10/h4-7H,8H2,1-3H3,(H,17,18,19)
InChIKeyOVSUWWCVXQJRRW-UHFFFAOYSA-N
XLogP1.12
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 666850) is methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is COC(=O)Cc1c(C)nc2nc(-c3ccc(OC)cc3)[nH]n2c1=O.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is OVSUWWCVXQJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-9-12(8-13(21)24-3)15(22)20-16(17-9)18-14(19-20)10-4-6-11(23-2)7-5-10/h4-7H,8H2,1-3H3,(H,17,18,19).
What are the key properties of methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 328.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 666850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).