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

C22H21FN6O3 — CID 53201275

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

N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 53201275) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 53201275
• Molecular Formula: C22H21FN6O3
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.17
• IUPAC Name: N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: COc1ccc(NC(=O)Cn2nc3cc(C)nc(Nc4ccc(C)cc4)n3c2=O)cc1F
• InChI: InChI=1S/C22H21FN6O3/c1-13-4-6-15(7-5-13)26-21-24-14(2)10-19-27-28(22(31)29(19)21)12-20(30)25-16-8-9-18(32-3)17(23)11-16/h4-11H,12H2,1-3H3,(H,24,26)(H,25,30)
• InChIKey: YTEGGUOZELSLHG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 53201275) is N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COc1ccc(NC(=O)Cn2nc3cc(C)nc(Nc4ccc(C)cc4)n3c2=O)cc1F.

What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is YTEGGUOZELSLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-13-4-6-15(7-5-13)26-21-24-14(2)10-19-27-28(22(31)29(19)21)12-20(30)25-16-8-9-18(32-3)17(23)11-16/h4-11H,12H2,1-3H3,(H,24,26)(H,25,30).

What are the key properties of N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 436.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53201275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).