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

C20H19FN6O — CID 53208037

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

2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208037) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 53208037
• Molecular Formula: C20H19FN6O
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.16
• IUPAC Name: 2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1ccc(NCc2cc(=O)n3[nH]c(NCc4ccc(F)cc4)nc3n2)cc1
• InChI: InChI=1S/C20H19FN6O/c1-13-2-8-16(9-3-13)22-12-17-10-18(28)27-20(24-17)25-19(26-27)23-11-14-4-6-15(21)7-5-14/h2-10,22H,11-12H2,1H3,(H2,23,24,25,26)
• InChIKey: ITTFDNKDYFTXKI-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208037) is 2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(NCc2cc(=O)n3[nH]c(NCc4ccc(F)cc4)nc3n2)cc1.

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

The InChIKey is ITTFDNKDYFTXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-13-2-8-16(9-3-13)22-12-17-10-18(28)27-20(24-17)25-19(26-27)23-11-14-4-6-15(21)7-5-14/h2-10,22H,11-12H2,1H3,(H2,23,24,25,26).

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

2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 378.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).