2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide

C21H20N6O2 — CID 53201254

IUPAC2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide
SMILESCc1ccc(Nc2nc(C)cc3nn(CC(=O)Nc4ccccc4)c(=O)n23)cc1
InChIInChI=1S/C21H20N6O2/c1-14-8-10-17(11-9-14)24-20-22-15(2)12-18-25-26(21(29)27(18)20)13-19(28)23-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,24)(H,23,28)
InChIKeyCWUOEWVRGUNNGX-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.89
Rot. Bonds5

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

2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide (PubChem CID 53201254) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide
PubChem CID53201254
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide
SMILESCc1ccc(Nc2nc(C)cc3nn(CC(=O)Nc4ccccc4)c(=O)n23)cc1
InChIInChI=1S/C21H20N6O2/c1-14-8-10-17(11-9-14)24-20-22-15(2)12-18-25-26(21(29)27(18)20)13-19(28)23-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,24)(H,23,28)
InChIKeyCWUOEWVRGUNNGX-UHFFFAOYSA-N
XLogP2.89
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide (CID 53201254) is 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide is Cc1ccc(Nc2nc(C)cc3nn(CC(=O)Nc4ccccc4)c(=O)n23)cc1.
What is the InChIKey of 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide?
The InChIKey is CWUOEWVRGUNNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-14-8-10-17(11-9-14)24-20-22-15(2)12-18-25-26(21(29)27(18)20)13-19(28)23-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,24)(H,23,28).
What are the key properties of 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide?
2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide has a molecular weight of 388.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide is sourced from PubChem (CID 53201254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).