3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione

C28H21FN10O2 — CID 153433736

About 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione

3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione (PubChem CID 153433736) has the molecular formula C28H21FN10O2 and a molecular weight of 548.54 g/mol. Its IUPAC name is 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione
• PubChem CID: 153433736
• Molecular Formula: C28H21FN10O2
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.18
• IUPAC Name: 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione
• SMILES: [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cc4c(F)cccc4CN4C(=O)CN(C)C4=O)nc3c2-c2ccncn2)c1
• InChI: InChI=1S/C28H21FN10O2/c1-31-18-7-3-5-16(11-18)25-24(21-9-10-32-15-33-21)26-34-22(36-39(26)27(30)35-25)12-19-17(6-4-8-20(19)29)13-38-23(40)14-37(2)28(38)41/h3-11,15H,12-14H2,2H3,(H2,30,35)
• InChIKey: YXZFEFDXIKVTPB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 139.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione?

The IUPAC name of 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione (CID 153433736) is 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione?

The canonical SMILES for 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione is [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cc4c(F)cccc4CN4C(=O)CN(C)C4=O)nc3c2-c2ccncn2)c1.

What is the InChIKey of 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione?

The InChIKey is YXZFEFDXIKVTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN10O2/c1-31-18-7-3-5-16(11-18)25-24(21-9-10-32-15-33-21)26-34-22(36-39(26)27(30)35-25)12-19-17(6-4-8-20(19)29)13-38-23(40)14-37(2)28(38)41/h3-11,15H,12-14H2,2H3,(H2,30,35).

What are the key properties of 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione?

3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 548.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-amino-7-(3-isocyanophenyl)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]-3-fluorophenyl]methyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 153433736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).