3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile

C24H19ClF3N5O3 — CID 130436149

About 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile

3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile (PubChem CID 130436149) has the molecular formula C24H19ClF3N5O3 and a molecular weight of 517.90 g/mol. Its IUPAC name is 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
• PubChem CID: 130436149
• Molecular Formula: C24H19ClF3N5O3
• Molecular Weight: 517.90 g/mol
• Exact Mass: 517.11
• IUPAC Name: 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
• SMILES: CO/C(N)=C(/C=C(\N)c1ccccc1)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O
• InChI: InChI=1S/C24H19ClF3N5O3/c1-35-22(31)16(9-19(30)15-5-3-2-4-6-15)12-33-13-32-21(24(26,27)28)20(23(33)34)36-18-8-14(11-29)7-17(25)10-18/h2-10,13H,12,30-31H2,1H3/b19-9-,22-16-
• InChIKey: AYMYQGWIKUWWNL-UXMRVEAUSA-N
• XLogP: 4.40
• TPSA: 129.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The IUPAC name of 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile (CID 130436149) is 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile.

What is the SMILES notation for 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The canonical SMILES for 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile is CO/C(N)=C(/C=C(\N)c1ccccc1)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O.

What is the InChIKey of 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The InChIKey is AYMYQGWIKUWWNL-UXMRVEAUSA-N. The full InChI is InChI=1S/C24H19ClF3N5O3/c1-35-22(31)16(9-19(30)15-5-3-2-4-6-15)12-33-13-32-21(24(26,27)28)20(23(33)34)36-18-8-14(11-29)7-17(25)10-18/h2-10,13H,12,30-31H2,1H3/b19-9-,22-16-.

What are the key properties of 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile?

3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile has a molecular weight of 517.90 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile is sourced from PubChem (CID 130436149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).