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

C14H13N5O3 — CID 17147894

IUPACmethyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOC(=O)Cc1c(C)nc2nc(-c3ccncc3)[nH]n2c1=O
InChIInChI=1S/C14H13N5O3/c1-8-10(7-11(20)22-2)13(21)19-14(16-8)17-12(18-19)9-3-5-15-6-4-9/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyYUMCLTQCZCGPMC-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.50
Rot. Bonds3

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

methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 17147894) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID17147894
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Namemethyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOC(=O)Cc1c(C)nc2nc(-c3ccncc3)[nH]n2c1=O
InChIInChI=1S/C14H13N5O3/c1-8-10(7-11(20)22-2)13(21)19-14(16-8)17-12(18-19)9-3-5-15-6-4-9/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyYUMCLTQCZCGPMC-UHFFFAOYSA-N
XLogP0.50
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 17147894) is methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is COC(=O)Cc1c(C)nc2nc(-c3ccncc3)[nH]n2c1=O.
What is the InChIKey of methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is YUMCLTQCZCGPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-8-10(7-11(20)22-2)13(21)19-14(16-8)17-12(18-19)9-3-5-15-6-4-9/h3-6H,7H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 299.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 17147894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).