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

C20H18ClFN6O — CID 53208039

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

5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208039) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 53208039
• Molecular Formula: C20H18ClFN6O
• Molecular Weight: 412.86 g/mol
• Exact Mass: 412.12
• IUPAC Name: 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1ccc(NCc2cc(=O)n3[nH]c(NCc4ccc(F)cc4)nc3n2)cc1Cl
• InChI: InChI=1S/C20H18ClFN6O/c1-12-2-7-15(8-17(12)21)23-11-16-9-18(29)28-20(25-16)26-19(27-28)24-10-13-3-5-14(22)6-4-13/h2-9,23H,10-11H2,1H3,(H2,24,25,26,27)
• InChIKey: JMHSCSJEFILCFL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.86
LogP ≤ 5	3.74
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-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208039) is 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)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-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(NCc2cc(=O)n3[nH]c(NCc4ccc(F)cc4)nc3n2)cc1Cl.

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

The InChIKey is JMHSCSJEFILCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c1-12-2-7-15(8-17(12)21)23-11-16-9-18(29)28-20(25-16)26-19(27-28)24-10-13-3-5-14(22)6-4-13/h2-9,23H,10-11H2,1H3,(H2,24,25,26,27).

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

5-[(3-chloro-4-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 412.86 g/mol, XLogP of 3.74, 6 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-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).