1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione

C28H28FN5O4 — CID 88955380

About 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione

1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione (PubChem CID 88955380) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
• PubChem CID: 88955380
• Molecular Formula: C28H28FN5O4
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
• SMILES: COc1cc(/C(=N\O)c2cn(CC3CC3)c(=O)n(C(C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H28FN5O4/c1-17-13-33(16-30-17)24-11-8-21(12-25(24)38-3)26(31-37)23-15-32(14-19-4-5-19)28(36)34(27(23)35)18(2)20-6-9-22(29)10-7-20/h6-13,15-16,18-19,37H,4-5,14H2,1-3H3/b31-26+
• InChIKey: QMURPUOAYUERTC-GKPLWNPISA-N
• XLogP: 3.90
• TPSA: 103.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione?

The IUPAC name of 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione (CID 88955380) is 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione is COc1cc(/C(=N\O)c2cn(CC3CC3)c(=O)n(C(C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione?

The InChIKey is QMURPUOAYUERTC-GKPLWNPISA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-17-13-33(16-30-17)24-11-8-21(12-25(24)38-3)26(31-37)23-15-32(14-19-4-5-19)28(36)34(27(23)35)18(2)20-6-9-22(29)10-7-20/h6-13,15-16,18-19,37H,4-5,14H2,1-3H3/b31-26+.

What are the key properties of 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione?

1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 517.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 88955380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).