2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide

C18H21N5O3 — CID 51363587

IUPAC2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc(-c2cc3nn(CC(=O)NC(C)C)c(=O)n3c(C)n2)cc1
InChIInChI=1S/C18H21N5O3/c1-11(2)19-17(24)10-22-18(25)23-12(3)20-15(9-16(23)21-22)13-5-7-14(26-4)8-6-13/h5-9,11H,10H2,1-4H3,(H,19,24)
InChIKeyUICACTGFYZQPON-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.40
Rot. Bonds5

About 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide

2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide (PubChem CID 51363587) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide
PubChem CID51363587
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide
SMILESCOc1ccc(-c2cc3nn(CC(=O)NC(C)C)c(=O)n3c(C)n2)cc1
InChIInChI=1S/C18H21N5O3/c1-11(2)19-17(24)10-22-18(25)23-12(3)20-15(9-16(23)21-22)13-5-7-14(26-4)8-6-13/h5-9,11H,10H2,1-4H3,(H,19,24)
InChIKeyUICACTGFYZQPON-UHFFFAOYSA-N
XLogP1.40
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide (CID 51363587) is 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide is COc1ccc(-c2cc3nn(CC(=O)NC(C)C)c(=O)n3c(C)n2)cc1.
What is the InChIKey of 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is UICACTGFYZQPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11(2)19-17(24)10-22-18(25)23-12(3)20-15(9-16(23)21-22)13-5-7-14(26-4)8-6-13/h5-9,11H,10H2,1-4H3,(H,19,24).
What are the key properties of 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide?
2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 355.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 51363587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).