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

C22H21ClN6O2 — CID 53201331

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

N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 53201331) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 53201331
• Molecular Formula: C22H21ClN6O2
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.14
• IUPAC Name: N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: Cc1cc2nn(CC(=O)Nc3ccc(Cl)cc3)c(=O)n2c(Nc2ccc(C)c(C)c2)n1
• InChI: InChI=1S/C22H21ClN6O2/c1-13-4-7-18(10-14(13)2)26-21-24-15(3)11-19-27-28(22(31)29(19)21)12-20(30)25-17-8-5-16(23)6-9-17/h4-11H,12H2,1-3H3,(H,24,26)(H,25,30)
• InChIKey: TUKCYQHIVIHMSG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 93.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 53201331) is N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is Cc1cc2nn(CC(=O)Nc3ccc(Cl)cc3)c(=O)n2c(Nc2ccc(C)c(C)c2)n1.

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

The InChIKey is TUKCYQHIVIHMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-13-4-7-18(10-14(13)2)26-21-24-15(3)11-19-27-28(22(31)29(19)21)12-20(30)25-17-8-5-16(23)6-9-17/h4-11H,12H2,1-3H3,(H,24,26)(H,25,30).

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

N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 436.90 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53201331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).