5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H23ClN6O — CID 53208119

About 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208119) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 53208119
• Molecular Formula: C22H23ClN6O
• Molecular Weight: 422.92 g/mol
• Exact Mass: 422.16
• IUPAC Name: 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CCc1ccc(CNc2nc3nc(CNc4ccc(C)c(Cl)c4)cc(=O)n3[nH]2)cc1
• InChI: InChI=1S/C22H23ClN6O/c1-3-15-5-7-16(8-6-15)12-25-21-27-22-26-18(11-20(30)29(22)28-21)13-24-17-9-4-14(2)19(23)10-17/h4-11,24H,3,12-13H2,1-2H3,(H2,25,26,27,28)
• InChIKey: MIFKOTQPWIZTAP-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.92
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208119) is 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccc(CNc2nc3nc(CNc4ccc(C)c(Cl)c4)cc(=O)n3[nH]2)cc1.

What is the InChIKey of 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is MIFKOTQPWIZTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-3-15-5-7-16(8-6-15)12-25-21-27-22-26-18(11-20(30)29(22)28-21)13-24-17-9-4-14(2)19(23)10-17/h4-11,24H,3,12-13H2,1-2H3,(H2,25,26,27,28).

What are the key properties of 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 422.92 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-ethylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).